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Sample records for correlated primary electron

  1. Electron microscopy of primary cell cultures in solution and correlative optical microscopy using ASEM

    Energy Technology Data Exchange (ETDEWEB)

    Hirano, Kazumi; Kinoshita, Takaaki [Laboratory of Cell Biology, Department of Bioinformatics, Faculty of Engineering, Soka University, 1-236 Tangi-machi, Hachioji, Tokyo 192-8577 (Japan); Uemura, Takeshi [Department of Molecular Neurobiology and Pharmacology, Graduate School of Medicine, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan); Department of Molecular and Cellular Physiology, Shinshu University School of Medicine, 3-1-1 Asahi, Matsumoto, Nagano 390-8621 (Japan); Motohashi, Hozumi [Department of Gene Expression Regulation, Institute of Development, Aging and Cancer, Tohoku University, 4-1 Seiryo-cho, Aoba-ku, Sendai 980-8575 (Japan); Watanabe, Yohei; Ebihara, Tatsuhiko [Biomedical Research Institute, National Institute of Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba 305-8566 (Japan); Nishiyama, Hidetoshi [JEOL Ltd., 1-2 Musashino 3-chome, Akishima, Tokyo 196-8558 (Japan); Sato, Mari [Biomedical Research Institute, National Institute of Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba 305-8566 (Japan); Suga, Mitsuo [JEOL Ltd., 1-2 Musashino 3-chome, Akishima, Tokyo 196-8558 (Japan); Maruyama, Yuusuke; Tsuji, Noriko M. [Biomedical Research Institute, National Institute of Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba 305-8566 (Japan); Yamamoto, Masayuki [Department of Medical Biochemistry, Tohoku University Graduate School of Medicine, 2-1 Seiryo-cho, Aoba-ku, Sendai 980-8575 (Japan); Nishihara, Shoko, E-mail: shoko@soka.ac.jp [Laboratory of Cell Biology, Department of Bioinformatics, Faculty of Engineering, Soka University, 1-236 Tangi-machi, Hachioji, Tokyo 192-8577 (Japan); Sato, Chikara, E-mail: ti-sato@aist.go.jp [Biomedical Research Institute, National Institute of Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba 305-8566 (Japan)

    2014-08-01

    Correlative light-electron microscopy of cells in a natural environment of aqueous liquid facilitates high-throughput observation of protein complex formation. ASEM allows the inverted SEM to observe the wet sample from below, while an optical microscope observes it from above quasi-simultaneously. The disposable ASEM dish with a silicon nitride (SiN) film window can be coated variously to realize the primary-culture of substrate-sensitive cells in a few milliliters of culture medium in a stable incubator environment. Neuron differentiation, neural networking, proplatelet-formation and phagocytosis were captured by optical or fluorescence microscopy, and imaged at high resolution by gold-labeled immuno-ASEM with/without metal staining. Fas expression on the cell surface was visualized, correlated to the spatial distribution of F-actin. Axonal partitioning was studied using primary-culture neurons, and presynaptic induction by GluRδ2-N-terminus-linked fluorescent magnetic beads was correlated to the presynaptic-marker Bassoon. Further, megakaryocytes secreting proplatelets were captured, and P-selectins with adherence activity were localized to some of the granules present by immuno-ASEM. The phagocytosis of lactic acid bacteria by dendritic cells was also imaged. Based on these studies, ASEM correlative microscopy promises to allow the study of various mesoscopic-scale dynamics in the near future. - Highlights: • In situ correlative light electron microscopy of samples in open solution by ASEM. • Primary cultures for in-solution CLEM by developing SiN-film coating methods • First visualization of fluorescent magnetic beads in aqueous solution by CLEM. • Presynaptic induction of neurons by GluRδ2-N-terminus-coated beads studied by CLEM. • Axonal partitioning, bacterial phagocytosis, platelet formation imaged by CLEM.

  2. Electron correlation in molecules

    CERN Document Server

    Wilson, S

    2007-01-01

    Electron correlation effects are of vital significance to the calculation of potential energy curves and surfaces, the study of molecular excitation processes, and in the theory of electron-molecule scattering. This text describes methods for addressing one of theoretical chemistry's central problems, the study of electron correlation effects in molecules.Although the energy associated with electron correlation is a small fraction of the total energy of an atom or molecule, it is of the same order of magnitude as most energies of chemical interest. If the solution of quantum mechanical equatio

  3. Electron correlation in beryllium

    DEFF Research Database (Denmark)

    Omiste, Juan J.; Li, Wenliang; Madsen, Lars Bojer

    2017-01-01

    We apply a three-dimensional implementation of the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method to investigate effects of electron correlation in the ground state of Be as well as in its photoionization dynamics by short XUV pulses, including time delay in photo......We apply a three-dimensional implementation of the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) method to investigate effects of electron correlation in the ground state of Be as well as in its photoionization dynamics by short XUV pulses, including time delay...... schemes, and in this way we identify the orbital spaces that are relevant for an accurate description of the photoelectron spectra. Finally, we investigate the effects of electron correlation on the magnitude of the relative Eisenbud-Wigner-Smith (EWS) time delay in the photoionization process into two...... different ionic channels. One channel, the ground-state channel in the ion, is accessible without electron correlation. The other channel is only accessible when including electron correlation. For theory beyond the mean-field time-dependent Hartree-Fock, the EWS time delay for the photon energy analyzed...

  4. PREFACE: Correlated Electrons (Japan)

    Science.gov (United States)

    Miyake, Kazumasa

    2007-03-01

    This issue of Journal of Physics: Condensed Matter is dedicated to results in the field of strongly correlated electron systems under multiple-environment. The physics of strongly correlated electron systems (SCES) has attracted much attention since the discovery of superconductivity in CeCu_2 Si_2 by Steglich and his co-workers a quater-century ago. Its interest has been intensified by the discovery of high-Tc superconductivity in a series of cuprates with layered perovskite structure which are still under active debate. The present issue of Journal of Physics: Condensed Matter present some aspects of SCES physics on the basis of activities of a late project "Centre-Of-Excellence" supported by MEXT (Ministry of Education, Sports, Science, Culture and Technology of the Japanese Government). This project has been performed by a condensed matter physics group in the faculties of science and engineering science of Osaka University. Although this project also covers correlated phenomena in optics and nano-scale systems, we focus here on the issues of SCES related to superconductivity, mainly unconventional. The present issue covers the discussions on a new mechanism of superconductivity with electronic origin (critical valence fluctuation mechanism), interplay and unification of magnetism and superconductivity in SCES based on a systematic study of NQR under pressure, varieties of Fermi surface of Ce- and U-based SCES probed by the de Haas-van Alphen effect, electronic states probed by a bulk sensitive photoemission spectroscopy with soft X-ray, pressure induced superconductivity of heavy electron materials, pressure dependence of superconducting transition temperature based on a first-principle calculation, and new superconductors under very high-pressure. Some papers offer readers' reviews of the relevant fields and/or include new developments of this intriguing research field of SCES. Altogether, the papers within this issue outline some aspects of electronic states

  5. Primary progressive aphasia: clinicopathological correlations

    OpenAIRE

    Grossman, Murray

    2010-01-01

    Primary progressive aphasia (PPA) is a disorder of declining language that is a frequent presentation of neurodegenerative diseases such as frontotemporal lobar degeneration. Three variants of PPA are recognized: progressive nonfluent aphasia, semantic dementia, and logopenic progressive aphasia. In an era of etiology-specific treatments for neurodegenerative conditions, determining the histopathological basis of PPA is crucial. Clinicopathological correlations in PPA emphasize the contributo...

  6. Electronic Correlation Strength of Pu

    DEFF Research Database (Denmark)

    Svane, A.; C. Albers, R.; E. Christensen, N.

    2013-01-01

    A new electronic quantity, the correlation strength, is defined as a necessary step for understanding the properties and trends in strongly correlated electronic materials. As a test case, this is applied to the different phases of elemental Pu. Within the GW approximation we have surprisingly...... found a "universal" scaling relationship, where the f-electron bandwidth reduction due to correlation effects is shown to depend only upon the local density approximation (LDA) bandwidth and is otherwise independent of crystal structure and lattice constant....

  7. Electronic Correlation Strength of Pu

    DEFF Research Database (Denmark)

    Svane, A.; C. Albers, R.; E. Christensen, N.

    2013-01-01

    A new electronic quantity, the correlation strength, is defined as a necessary step for understanding the properties and trends in strongly correlated electronic materials. As a test case, this is applied to the different phases of elemental Pu. Within the GW approximation we have surprisingly...... found a "universal" scaling relationship, where the f-electron bandwidth reduction due to correlation effects is shown to depend only upon the local density approximation (LDA) bandwidth and is otherwise independent of crystal structure and lattice constant....

  8. Electron correlations in quantum dots

    CERN Document Server

    Tipton, D L J

    2001-01-01

    Quantum dot structures confine electrons in a small region of space. Some properties of semiconductor quantum dots, such as the discrete energy levels and shell filling effects visible in addition spectra, have analogies to those of atoms and indeed dots are sometimes referred to as 'artificial atoms'. However, atoms and dots show some fundamental differences due to electron correlations. For real atoms, the kinetic energy of electrons dominates over their mutual Coulomb repulsion energy and for this reason the independent electron approximation works well. For quantum dots the confining potential may be shallower than that of real atoms leading to lower electron densities and a dominance of mutual Coulomb repulsion over kinetic energy. In this strongly correlated regime the independent electron picture leads to qualitatively incorrect results. This thesis concentrates on few-electron quantum dots in the strongly correlated regime both for quasi-one-dimensional and two-dimensional dots in a square confining p...

  9. Correlated Electrons in Reduced Dimensions

    Energy Technology Data Exchange (ETDEWEB)

    Bonesteel, Nicholas E [Florida State Univ., Tallahassee, FL (United States)

    2015-01-31

    This report summarizes the work accomplished under the support of US DOE grant # DE-FG02-97ER45639, "Correlated Electrons in Reduced Dimensions." The underlying hypothesis of the research supported by this grant has been that studying the unique behavior of correlated electrons in reduced dimensions can lead to new ways of understanding how matter can order and how it can potentially be used. The systems under study have included i) fractional quantum Hall matter, which is realized when electrons are confined to two-dimensions and placed in a strong magnetic field at low temperature, ii) one-dimensional chains of spins and exotic quasiparticle excitations of topologically ordered matter, and iii) electrons confined in effectively ``zero-dimensional" semiconductor quantum dots.

  10. Correlative fluorescence and electron microscopy.

    Science.gov (United States)

    Schirra, Randall T; Zhang, Peijun

    2014-10-01

    Correlative fluorescence and electron microscopy (CFEM) is a multimodal technique that combines dynamic and localization information from fluorescence methods with ultrastructural data from electron microscopy, to give new information about how cellular components change relative to the spatiotemporal dynamics within their environment. In this review, we will discuss some of the basic techniques and tools of the trade for utilizing this attractive research method, which is becoming a very powerful tool for biology labs. The information obtained from correlative methods has proven to be invaluable in creating consensus between the two types of microscopy, extending the capability of each, and cutting the time and expense associated with using each method separately for comparative analysis. The realization of the advantages of these methods in cell biology has led to rapid improvement in the protocols and has ushered in a new generation of instruments to reach the next level of correlation--integration.

  11. PREFACE: Strongly correlated electron systems Strongly correlated electron systems

    Science.gov (United States)

    Saxena, Siddharth S.; Littlewood, P. B.

    2012-07-01

    This special section is dedicated to the Strongly Correlated Electron Systems Conference (SCES) 2011, which was held from 29 August-3 September 2011, in Cambridge, UK. SCES'2011 is dedicated to 100 years of superconductivity and covers a range of topics in the area of strongly correlated systems. The correlated electronic and magnetic materials featured include f-electron based heavy fermion intermetallics and d-electron based transition metal compounds. The selected papers derived from invited presentations seek to deepen our understanding of the rich physical phenomena that arise from correlation effects. The focus is on quantum phase transitions, non-Fermi liquid phenomena, quantum magnetism, unconventional superconductivity and metal-insulator transitions. Both experimental and theoretical work is presented. Based on fundamental advances in the understanding of electronic materials, much of 20th century materials physics was driven by miniaturisation and integration in the electronics industry to the current generation of nanometre scale devices. The achievements of this industry have brought unprecedented advances to society and well-being, and no doubt there is much further to go—note that this progress is founded on investments and studies in the fundamentals of condensed matter physics from more than 50 years ago. Nevertheless, the defining challenges for the 21st century will lie in the discovery in science, and deployment through engineering, of technologies that can deliver the scale needed to have an impact on the sustainability agenda. Thus the big developments in nanotechnology may lie not in the pursuit of yet smaller transistors, but in the design of new structures that can revolutionise the performance of solar cells, batteries, fuel cells, light-weight structural materials, refrigeration, water purification, etc. The science presented in the papers of this special section also highlights the underlying interest in energy-dense materials, which

  12. Correlated electrons in quantum matter

    CERN Document Server

    Fulde, Peter

    2012-01-01

    An understanding of the effects of electronic correlations in quantum systems is one of the most challenging problems in physics, partly due to the relevance in modern high technology. Yet there exist hardly any books on the subject which try to give a comprehensive overview on the field covering insulators, semiconductors, as well as metals. The present book tries to fill that gap. It intends to provide graduate students and researchers a comprehensive survey of electron correlations, weak and strong, in insulators, semiconductors and metals. This topic is a central one in condensed matter and beyond that in theoretical physics. The reader will have a better understanding of the great progress which has been made in the field over the past few decades.

  13. EDITORIAL: Strongly correlated electron systems Strongly correlated electron systems

    Science.gov (United States)

    Ronning, Filip; Batista, Cristian

    2011-03-01

    Strongly correlated electrons is an exciting and diverse field in condensed matter physics. This special issue aims to capture some of that excitement and recent developments in the field. Given that this issue was inspired by the 2010 International Conference on Strongly Correlated Electron Systems (SCES 2010), we briefly give some history in order to place this issue in context. The 2010 International Conference on Strongly Correlated Electron Systems was held in Santa Fe, New Mexico, a reunion of sorts from the 1989 International Conference on the Physics of Highly Correlated Electron Systems that also convened in Santa Fe. SCES 2010—co-chaired by John Sarrao and Joe Thompson—followed the tradition of earlier conferences, in this century, hosted by Buzios (2008), Houston (2007), Vienna (2005), Karlsruhe (2004), Krakow (2002) and Ann Arbor (2001). Every three years since 1997, SCES has joined the International Conference on Magnetism (ICM), held in Recife (2000), Rome (2003), Kyoto (2006) and Karlsruhe (2009). Like its predecessors, SCES 2010 topics included strongly correlated f- and d-electron systems, heavy-fermion behaviors, quantum-phase transitions, non-Fermi liquid phenomena, unconventional superconductivity, and emergent states that arise from electronic correlations. Recent developments from studies of quantum magnetism and cold atoms complemented the traditional subjects and were included in SCES 2010. 2010 celebrated the 400th anniversary of Santa Fe as well as the birth of astronomy. So what's the connection to SCES? The Dutch invention of the first practical telescope and its use by Galileo in 1610 and subsequent years overturned dogma that the sun revolved about the earth. This revolutionary, and at the time heretical, conclusion required innovative combinations of new instrumentation, observation and mathematics. These same combinations are just as important 400 years later and are the foundation of scientific discoveries that were discussed

  14. Electron correlation energies in atoms

    Science.gov (United States)

    McCarthy, Shane Patrick

    This dissertation is a study of electron correlation energies Ec in atoms. (1) Accurate values of E c are computed for isoelectronic sequences of "Coulomb-Hooke" atoms with varying mixtures of Coulombic and Hooke character. (2) Coupled-cluster calculations in carefully designed basis sets are combined with fully converged second-order Moller-Plesset perturbation theory (MP2) computations to obtain fairly accurate, non-relativistic Ec values for the 12 closed-shell atoms from Ar to Rn. The complete basis-set (CBS) limits of MP2 energies are obtained for open-shell atoms by computations in very large basis sets combined with a knowledge of the MP2/CBS limit for the next larger closed-shell atom with the same valence shell structure. Then higher-order correlation corrections are found by coupled-cluster calculations using basis sets that are not quite as large. The method is validated for the open-shell atoms from Al to Cl and then applied to get E c values, probably accurate to 3%, for the 4th-period open-shell atoms: K, Sc-Cu, and Ga-Br. (3) The results show that, contrary to quantum chemical folklore, MP2 overestimates |Ec| for atoms beyond Fe. Spin-component scaling arguments are used to provide a simple explanation for this overestimation. (4) Eleven non-relativistic density functionals, including some of the most widely-used ones, are tested on their ability to predict non-relativistic, electron correlation energies for atoms and their cations. They all lead to relatively poor predictions for the heavier atoms. Several novel, few-parameter, density functionals for the correlation energy are developed heuristically. Four new functionals lead to improved predictions for the 4th-period atoms without unreasonably compromising accuracy for the lighter atoms. (5) Simple models describing the variation of E c with atomic number are developed.

  15. Global Method for Electron Correlation

    Science.gov (United States)

    Piris, Mario

    2017-08-01

    The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting point is a determinant wave function formed with natural orbitals obtained from a new interacting-pair model. The latter leads to a natural orbital functional (NOF) capable of recovering the complete intrapair, but only the static interpair correlation. Using the solution of the NOF, two new energy functionals are defined for both dynamic (Edyn) and static (Esta) correlation. Edyn is derived from a modified second-order Møller-Plesset perturbation theory (MP2), while Esta is obtained from the static component of the new NOF. Double counting is avoided by introducing the amount of static and dynamic correlation in each orbital as a function of its occupation. As a result, the total energy is represented by the sum E˜ HF+Edyn+Esta , where E˜ HF is the Hartree-Fock energy obtained with natural orbitals. The new procedure called NOF-MP2 scales formally as O (M5) (where M is the number of basis functions), and is applied successfully to the homolytic dissociation of a selected set of diatomic molecules, paradigmatic cases of near-degeneracy effects. The size consistency has been numerically demonstrated for singlets. The values obtained are in good agreement with the experimental data.

  16. Electron-gamma directional correlations; Correlations directionnelles electron-gamma

    Energy Technology Data Exchange (ETDEWEB)

    Gerholm, T.R. [Commissariat a l' Energie Atomique, Centre d' Etudes Nucleaires de Saclay, 91 - Gif-sur-Yvette (France)

    1966-10-01

    The theory of the angular correlation between conversion electrons and gamma rays is briefly outlined. The experimental methods used for the study of the electron-gamma correlation are described. The effects of the formation of a hole and the hyperfine structure magnetic coupling dependent on time are then considered. The experimental results showed that the attenuations found for different metallic media plainly conform to a simple quadrupolar interaction mechanism. For a source surrounded by an insulator, however, the results show that a rapidly disappearing coupling occurs as a supplement to the quadrupolar interaction mechanism. This coupling attenuates the angular correlation by about 75% of the non-perturbed value. It was concluded that for an intermediate half life of the level of the order of the nanosecond, the attenuations produced by the secondary effects of the hole formation can not be completely neglected. The metallic media considered were Ag, Au, Al, and Ga. In the study of E2 conversion processes, the radical matrix elements governing the E2 conversion process in the 412-KeV transition of {sup 198}Hg were determined. The results exclude the presence of dynamic contributions within the limits of experimental error. The values b{sub 2} (E2) and {alpha}-k (E2) obtained indirectly from the experimentally determined b{sub 4} particle parameter are in complete agreement with the theoretical values obtained by applying the corrections due to the shielding effect and to the finite dimension of the nucleus and excluding the dynamic contributions. The value for the internal conversion coefficient was also in good agreement. Experimental results from the intensity ratios between the peak and the continuum, however, seem to show significant deviations with respect to other experimental and theoretical values. There is good agreement between experimental and theoretical results on the internal conversion of {sup 203}Tl, {sup 201}Tl, and {sup 181}Ta. The theory

  17. Mineralogical correlation between primary and replacement dolomites

    Institute of Scientific and Technical Information of China (English)

    黄志诚; 杨守业; 陈智娜

    1997-01-01

    Primary dolostones occur in the Upper Sinian Dengying Formation. Based on mineralogieal study the indicators for correlation between the primary dolomites which are not influenced by the diagenesis and the replacement dolomites of different periods have been obtained. It is shown that the primary dolomites are characterized by crystal forms precipitated and deposited directly from sea water, stable and homogeneous distribution of Mg and Ca, ideal chemical composition, regular modulated microstructures, low positive δ13C and low negative δ18O.

  18. Ultrafast dynamics of correlated electrons

    Energy Technology Data Exchange (ETDEWEB)

    Rettig, Laurenz

    2012-07-09

    This work investigates the ultrafast electron dynamics in correlated, low-dimensional model systems using femtosecond time- and angle-resolved photoemission spectroscopy (trARPES) directly in the time domain. In such materials, the strong electron-electron (e-e) correlations or coupling to other degrees of freedom such as phonons within the complex many-body quantum system lead to new, emergent properties that are characterized by phase transitions into broken-symmetry ground states such as magnetic, superconducting or charge density wave (CDW) phases. The dynamical processes related to order like transient phase changes, collective excitations or the energy relaxation within the system allow deeper insight into the complex physics governing the emergence of the broken-symmetry state. In this work, several model systems for broken-symmetry ground states and for the dynamical charge balance at interfaces have been studied. In the quantum well state (QWS) model system Pb/Si(111), the charge transfer across the Pb/Si interface leads to an ultrafast energetic stabilization of occupied QWSs, which is the result of an increase of the electronic confinement to the metal film. In addition, a coherently excited surface phonon mode is observed. In antiferromagnetic (AFM) Fe pnictide compounds, a strong momentum-dependent asymmetry of electron and hole relaxation rates allows to separate the recovery dynamics of the AFM phase from electron-phonon (e-ph) relaxation. The strong modulation of the chemical potential by coherent phonon modes demonstrates the importance of e-ph coupling in these materials. However, the average e-ph coupling constant is found to be small. The investigation of the excited quasiparticle (QP) relaxation dynamics in the high-T{sub c}4 superconductor Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+δ} reveals a striking momentum and fluence independence of the QP life times. In combination with the momentum-dependent density of excited QPs, this demonstrates the

  19. Electronic Correlations in Electron Transfer Systems

    Science.gov (United States)

    Bulla, Ralf; Tornow, Sabine; Anders, Frithjof

    Electron transfer processes play a central role in many chemical and biological systems. Already the transfer of a single electron from the donor to the acceptor can be viewed as a complicated many-body problem, due to the coupling of the electron to the infinitely many environmental degrees of freedom, realized by density fluctuations of the solvent or molecular vibrations of the protein matrix. We focus on the quantum mechanical modelling of two-electron transfer processes whose dynamics is governed by the Coulomb interaction between the electrons as well as the environmental degrees of freedoms represented by a bosonic bath. We identify the regime of parameters in which concerted transfer of the two electrons occurs and discuss the influence of the Coulomb repulsion and the coupling strength to the environment on the electron transfer rate. Calculations are performed using the non-perturbative numerical renormalization group approach for both equilibrium and non-equilibrium properties.

  20. Electron-electron correlations in liquid s-p metals

    CERN Document Server

    Leys, F E

    2003-01-01

    We present calculations for the valence electron-electron structure factor in liquid Mg near freezing, assuming knowledge of the jellium result. On the basis of this, we predict significant corrections to jellium short-range correlations in liquid s-p metals and in particular an increase in the electron-electron contact probability.

  1. Disordered strongly correlated electronic systems

    Science.gov (United States)

    Javan Mard, Hossein

    Disorder can have a vast variety of consequences for the physics of phase transitions. Some transitions remain unchanged in the presence of disorder while others are completely destroyed. In this dissertation we study the effects of quenched disorder on electronic systmens at zero temperature. First, we perform variational studies of the interaction-localization problem to describe the interaction-induced renormalizations of the effective (screened) random potential seen by quasiparticles. Here we present results of careful finite-size scaling studies for the conductance of disordered Hubbard chains at half-filling and zero temperature. While our results indicate that quasiparticle wave functions remain exponentially localized even in the presence of moderate to strong repulsive interactions, we show that interactions produce a strong decrease of the characteristic conductance scale g* signaling the crossover to strong localization. This effect, which cannot be captured by a simple renormalization of the disorder strength, instead reflects a peculiar non-Gaussian form of the spatial correlations of the screened disordered potential, a hitherto neglected mechanism to dramatically reduce the impact of Anderson localization (interference) effects. Second, we formulate a strong-disorder renormalization-group (SDRG) approach to study the beta function of the tight-binding model in one dimension with both diagonal and off-diagonal disorder for states at the band center. We show that the SDRG method, when used to compute transport properties, yields exact results since it is identical to the transfer matrix method. The beta function is shown to be universal when only off-diagonal disorder is present even though single-parameter scaling is known to be violated. A different single-parameter scaling theory is formulated for this particular (particle-hole symmetric) case. Upon breaking particle-hole symmetry (by adding diagonal disorder), the beta function is shown to

  2. Correlated electrons in a dissipative environment

    Science.gov (United States)

    Bulla, R.

    2009-12-01

    When a system of correlated electrons is embedded in a dissipative environment, new emergent phenomena might occur due to the interplay of correlation and dissipation. Here we focus on quantum impurity systems with coupling to a bosonic bath. For the theoretical investigation we introduce the bosonic numerical renormalization group method which has been initially set up for the spin-boson model. The role of both correlations and dissipation is described in the context of two-electron transfer systems. We also discuss prospects for the investigation of lattice models of correlated electrons with coupling to a dissipative bath.

  3. Kinks: Fingerprints of strong electronic correlations

    Energy Technology Data Exchange (ETDEWEB)

    Toschi, A; Held, K [Institut fuer Festkoerperphysik, Technische Universitaet Wien, Vienna (Austria); Capone, M; Castellani, C, E-mail: held@ifp.tuwien.ac.a [SMC, CNR-INFM and Dipartimento di Fisica - Universita di Roma ' La Sapienza' , Piazzale Aldo Moro 2, 00185 Roma (Italy)

    2010-01-15

    The textbook knowledge of solid state physics is that the electronic specific heat shows a linear temperature dependence with the leading corrections being a cubic term due to phonons and a cubic-logarithmic term due to the interaction of electrons with bosons. We have shown that this longstanding conception needs to be supplemented since the generic behavior of the low-temperature electronic specific heat includes a kink if the electrons are sufficiently strongly correlated.

  4. Dynamical simulations of strongly correlated electron materials

    Science.gov (United States)

    Kress, Joel; Barros, Kipton; Batista, Cristian; Chern, Gia-Wei; Kotliar, Gabriel

    We present a formulation of quantum molecular dynamics that includes electron correlation effects via the Gutzwiller method. Our new scheme enables the study of the dynamical behavior of atoms and molecules with strong electron interactions. The Gutzwiller approach goes beyond the conventional mean-field treatment of the intra-atomic electron repulsion and captures crucial correlation effects such as band narrowing and electron localization. We use Gutzwiller quantum molecular dynamics to investigate the Mott transition in the liquid phase of a single-band metal and uncover intriguing structural and transport properties of the atoms.

  5. Inequalities for electron-field correlation functions

    CERN Document Server

    Tyc, T

    2000-01-01

    I show that there exists a class of inequalities between correlation functions of different orders of a chaotic electron field. These inequalities lead to the antibunching effect and are a consequence of the fact that electrons are fermions -- indistinguishable particles with antisymmetric states. The derivation of the inequalities is based on the known form of the correlation functions for the chaotic state and on the properties of matrices and determinants.

  6. Effective action for strongly correlated electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Ferraz, A., E-mail: aferraz.iccmp@gmail.com [International Institute of Physics - UFRN, Department of Experimental and Theoretical Physics - UFRN, Natal (Brazil); Kochetov, E.A. [International Institute of Physics - UFRN, Natal (Brazil); Laboratory of Theoretical Physics, Joint Institute for Nuclear Research, 141980 Dubna (Russian Federation)

    2011-12-21

    The su(2|1) coherent-state path-integral representation of the partition function of the t-J model of strongly correlated electrons is derived at finite doping. The emergent effective action is compared to the one proposed earlier on phenomenological grounds by Shankar to describe holes in an antiferromagnet [R. Shankar, Nucl. Phys. B 330 (1990) 433]. The t-J model effective action is found to have an important 'extra' factor with no analogue in Shankar's action. It represents the local constraint of no double electron occupancy and reflects the rearrangement of the underlying phase-space manifold due to the presence of strong electron correlation. This important ingredient is shown to be essential to describe the physics of strongly correlated electron systems.

  7. Spectroscopic Imaging of Strongly Correlated Electronic States

    Science.gov (United States)

    Yazdani, Ali; da Silva Neto, Eduardo H.; Aynajian, Pegor

    2016-03-01

    The study of correlated electronic systems from high-Tc cuprates to heavy-fermion systems continues to motivate the development of experimental tools to probe electronic phenomena in new ways and with increasing precision. In the past two decades, spectroscopic imaging with scanning tunneling microscopy has emerged as a powerful experimental technique. The combination of high energy and spatial resolutions provided by this technique reveals unprecedented detail of the electronic properties of strongly correlated metals and superconductors. This review examines specific experiments, theoretical concepts, and measurement methods that have established the application of these techniques to correlated materials. A wide range of applications, such as the study of collective responses to single atomic impurities, the characterization of quasiparticle-like excitations through their interference, and the identification of competing electronic phases using spectroscopic imaging, are discussed.

  8. Correlations in a partially degenerate electron plasma

    Energy Technology Data Exchange (ETDEWEB)

    Chihara, Junzo [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    1998-03-01

    The density-functional theory proves that an ion-electron mixture can be treated as a one-component liquid interacting only via a pairwise interaction in the evaluation of the ion-ion radial distribution function (RDF), and provides a set of integral equations: one is an integral equation for the ion-ion RDF and another for an effective ion-ion interaction, which depends on the ion-ion RDF. This formulation gives a set of integral equation to calculate plasma structures with combined use of the electron-electron correlations in a partially degenerate electron plasma. Therefore, it is important for this purpose to determine the electron-electron correlations at a arbitrary temperature. Here, they are calculated by the quantal version of the hypernetted chain (HNC) equation. On the basis of the jellium-vacancy model, the ionic and electronic structures of rubidium are calculated for the range from liquid metal to plasma states by increasing the temperature at the fixed density using the electron-correlation results. (author)

  9. Electronic Structure of Strongly Correlated Materials

    CERN Document Server

    Anisimov, Vladimir

    2010-01-01

    Electronic structure and physical properties of strongly correlated materials containing elements with partially filled 3d, 4d, 4f and 5f electronic shells is analyzed by Dynamical Mean-Field Theory (DMFT). DMFT is the most universal and effective tool used for the theoretical investigation of electronic states with strong correlation effects. In the present book the basics of the method are given and its application to various material classes is shown. The book is aimed at a broad readership: theoretical physicists and experimentalists studying strongly correlated systems. It also serves as a handbook for students and all those who want to be acquainted with fast developing filed of condensed matter physics.

  10. Role of electronic correlations in Ga

    KAUST Repository

    Zhu, Zhiyong

    2011-06-13

    An extended around mean field (AMF) functional for less localized pelectrons is developed to quantify the influence of electronic correlations in α-Ga. Both the local density approximation (LDA) and generalized gradient approximation are known to mispredict the Ga positional parameters. The extended AMF functional together with an onsite Coulomb interaction of Ueff=1.1 eV, as obtained from constraint LDA calculations, reduces the deviations by about 20%. The symmetry lowering coming along with the electronic correlations turns out to be in line with the Ga phase diagram.

  11. Electron Correlation Models for Optical Activity

    DEFF Research Database (Denmark)

    Höhn, E. G.; O. E. Weigang, Jr.

    1968-01-01

    A two-system no-overlap model for rotatory strength is developed for electric-dipole forbidden as well as allowed transitions. General equations which allow for full utilization of symmetry in the chromophore and in the environment are obtained. The electron correlation terms are developed in full...

  12. New correlated electron physics from new materials

    Energy Technology Data Exchange (ETDEWEB)

    Maple, M.B., E-mail: mbmaple@ucsd.ed [Department of Physics and Institute for Pure and Applied Physical Sciences, University of California, San Diego, La Jolla, CA 92093 (United States); Baumbach, R.E.; Hamlin, J.J.; Zocco, D.A.; Taylor, B.J. [Department of Physics and Institute for Pure and Applied Physical Sciences, University of California, San Diego, La Jolla, CA 92093 (United States); Butch, N.P. [Center for Nanophysics and Advanced Materials, University of Maryland, College Park, MD 20742 (United States); Jeffries, J.R.; Weir, S.T. [Lawrence Livermore National Laboratory, Livermore, CA 94551 (United States); Sales, B.C.; Mandrus, D.; McGuire, M.A.; Sefat, A.S.; Jin, R. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Vohra, Y.K. [Department of Physics, University of Alabama at Birmingham, Birmingham, AL 35294 (United States); Chu, J.-H.; Fisher, I.R. [Department of Applied Physics, Geballe Laboratory for Advanced Materials, Stanford University, CA 94305 (United States)

    2009-10-15

    Many important advances in the physics of strongly correlated electron systems have been driven by the development of new materials: for instance the filled skutterudites MT{sub 4}X{sub 12} (M=alkali metal, alkaline earth, lanthanide, or actinide; T=Fe, Ru, or Os; X=P, As, or Sb), certain lanthanide and actinide intermetallic compounds such as URu{sub 2-x}Re{sub x}Si{sub 2} and CeTIn{sub 5} (T=Co, Rh, or Ir), and layered oxypnictides and related materials. These types of complex multinary d- and f-electron compounds have proven to be a vast reservoir of novel strongly correlated electron ground states and phenomena. In these materials, the occurrence of such a wide range of ground states and phenomena arises from a delicate interplay between competing interactions that can be tuned by partial or complete substitution of one element for another, as well as the application of pressure, and magnetic fields, resulting in rich and complex electronic phase diagrams in the hyperspace of temperature, chemical composition, pressure and magnetic field. It seems clear that this type of 'materials driven physics' will continue to play a central role in the development of the field of strongly correlated electron systems in the future, through the discovery of new materials that exhibit unexpected phenomena and experiments on known materials in an effort to optimize their physical properties and test relevant theories.

  13. Secondary emission electron gun using external primaries

    Science.gov (United States)

    Srinivasan-Rao, Triveni; Ben-Zvi, Ilan

    2009-10-13

    An electron gun for generating an electron beam is provided, which includes a secondary emitter. The secondary emitter includes a non-contaminating negative-electron-affinity (NEA) material and emitting surface. The gun includes an accelerating region which accelerates the secondaries from the emitting surface. The secondaries are emitted in response to a primary beam generated external to the accelerating region. The accelerating region may include a superconducting radio frequency (RF) cavity, and the gun may be operated in a continuous wave (CW) mode. The secondary emitter includes hydrogenated diamond. A uniform electrically conductive layer is superposed on the emitter to replenish the extracted current, preventing charging of the emitter. An encapsulated secondary emission enhanced cathode device, useful in a superconducting RF cavity, includes a housing for maintaining vacuum, a cathode, e.g., a photocathode, and the non-contaminating NEA secondary emitter with the uniform electrically conductive layer superposed thereon.

  14. Secondary emission electron gun using external primaries

    Science.gov (United States)

    Srinivasan-Rao, Triveni; Ben-Zvi, Ilan; Kewisch, Jorg; Chang, Xiangyun

    2007-06-05

    An electron gun for generating an electron beam is provided, which includes a secondary emitter. The secondary emitter includes a non-contaminating negative-electron-affinity (NEA) material and emitting surface. The gun includes an accelerating region which accelerates the secondaries from the emitting surface. The secondaries are emitted in response to a primary beam generated external to the accelerating region. The accelerating region may include a superconducting radio frequency (RF) cavity, and the gun may be operated in a continuous wave (CW) mode. The secondary emitter includes hydrogenated diamond. A uniform electrically conductive layer is superposed on the emitter to replenish the extracted current, preventing charging of the emitter. An encapsulated secondary emission enhanced cathode device, useful in a superconducting RF cavity, includes a housing for maintaining vacuum, a cathode, e.g., a photocathode, and the non-contaminating NEA secondary emitter with the uniform electrically conductive layer superposed thereon.

  15. Electron correlation by polarization of interacting densities

    CERN Document Server

    Whitten, Jerry L

    2016-01-01

    Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of molecular orbitals are not correlated. The modified Coulomb interactions are used in single-determinant or configuration interaction calculations. The objective is to account for dynamical correlation effects without explicitly introducing higher spherical harmonic functions into the molecular orbital basis. Molecular orbital densities are decomposed into a distribution of spherical components that conserve the charge and each of the interacting components is considered as a two-electron wavefunction embedded in the system acted on by an average field Hamiltonian plus . A method of avoiding redundancy is described. Applications to atoms, negative ions and molecules representing different types of bonding and spin states are discussed.

  16. Gutzwiller approximation in strongly correlated electron systems

    Science.gov (United States)

    Li, Chunhua

    Gutzwiller wave function is an important theoretical technique for treating local electron-electron correlations nonperturbatively in condensed matter and materials physics. It is concerned with calculating variationally the ground state wave function by projecting out multi-occupation configurations that are energetically costly. The projection can be carried out analytically in the Gutzwiller approximation that offers an approximate way of calculating expectation values in the Gutzwiller projected wave function. This approach has proven to be very successful in strongly correlated systems such as the high temperature cuprate superconductors, the sodium cobaltates, and the heavy fermion compounds. In recent years, it has become increasingly evident that strongly correlated systems have a strong propensity towards forming inhomogeneous electronic states with spatially periodic superstrutural modulations. A good example is the commonly observed stripes and checkerboard states in high- Tc superconductors under a variety of conditions where superconductivity is weakened. There exists currently a real challenge and demand for new theoretical ideas and approaches that treats strongly correlated inhomogeneous electronic states, which is the subject matter of this thesis. This thesis contains four parts. In the first part of the thesis, the Gutzwiller approach is formulated in the grand canonical ensemble where, for the first time, a spatially (and spin) unrestricted Gutzwiller approximation (SUGA) is developed for studying inhomogeneous (both ordered and disordered) quantum electronic states in strongly correlated electron systems. The second part of the thesis applies the SUGA to the t-J model for doped Mott insulators which led to the discovery of checkerboard-like inhomogeneous electronic states competing with d-wave superconductivity, consistent with experimental observations made on several families of high-Tc superconductors. In the third part of the thesis, new

  17. Electron correlation in molecules and condensed phases

    CERN Document Server

    March, N H

    1996-01-01

    This reference describes the latest research on correlation effects in the multicenter problems of atoms, molecules, and solids The author utilizes first- and second-order matrices, including the important observable electron density rho(r), and the Green function for discussing quantum computer simulations With its focus on concepts and theories, this volume will benefit experimental physicists, materials scientists, and physical and inorganic chemists as well as graduate students

  18. Correlations in the impenetrable electron gas

    OpenAIRE

    Göhmann, F.; Its, A. R.; Korepin, V. E.

    1998-01-01

    We consider non-relativistic electrons in one dimension with infinitely strong repulsive delta function interaction. We calculate the long-time, large-distance asymptotics of field-field correlators in the gas phase. The gas phase at low temperatures is characterized by the ideal gas law. We calculate the exponential decay, the power law corrections and the constant factor of the asymptotics. Our results are valid at any temperature. They simplify at low temperatures, where they are easily re...

  19. Quantum frustrated and correlated electron systems

    Directory of Open Access Journals (Sweden)

    P Thalmeier

    2008-06-01

    Full Text Available  Quantum phases and fluctuations in correlated electron systems with frustration and competing interactions are reviewed. In the localized moment case the S=1/2 J1 - J2 - model on a square lattice exhibits a rich phase diagram with magnetic as well as exotic hidden order phases due to the interplay of frustration and quantum fluctuations. Their signature in magnetocaloric quantities and the high field magnetization are surveyed. The possible quantum phase transitions are discussed and applied to layered vanadium oxides. In itinerant electron systems frustration is an emergent property caused by electron correlations. It leads to enhanced spin fluctuations in a very large region of momentum space and therefore may cause heavy fermion type low temperature anomalies as in the 3d spinel compound LiV2O4 . Competing on-site and inter-site electronic interactions in Kondo compounds are responsible for the quantum phase transition between nonmagnetic Kondo singlet phase and magnetic phase such as observed in many 4f compounds. They may be described by Kondo lattice and simplified Kondo necklace type models. Their quantum phase transitions are investigated by numerical exact diagonalization and analytical bond operator methods respectively.

  20. Electronic transport and dynamics in correlated heterostructures

    Science.gov (United States)

    Mazza, G.; Amaricci, A.; Capone, M.; Fabrizio, M.

    2015-05-01

    We investigate by means of the time-dependent Gutzwiller approximation the transport properties of a strongly correlated slab subject to Hubbard repulsion and connected with to two metallic leads kept at a different electrochemical potential. We focus on the real-time evolution of the electronic properties after the slab is connected to the leads and consider both metallic and Mott insulating slabs. When the correlated slab is metallic, the system relaxes to a steady state that sustains a finite current. The zero-bias conductance is finite and independent of the degree of correlations within the slab as long as the system remains metallic. On the other hand, when the slab is in a Mott insulating state, the external bias leads to currents that are exponentially activated by charge tunneling across the Mott-Hubbard gap, consistent with the Landau-Zener dielectric breakdown scenario.

  1. Correlative photoactivated localization and scanning electron microscopy.

    Directory of Open Access Journals (Sweden)

    Benjamin G Kopek

    Full Text Available The ability to localize proteins precisely within subcellular space is crucial to understanding the functioning of biological systems. Recently, we described a protocol that correlates a precise map of fluorescent fusion proteins localized using three-dimensional super-resolution optical microscopy with the fine ultrastructural context of three-dimensional electron micrographs. While it achieved the difficult simultaneous objectives of high photoactivated fluorophore preservation and ultrastructure preservation, it required a super-resolution optical and specialized electron microscope that is not available to many researchers. We present here a faster and more practical protocol with the advantage of a simpler two-dimensional optical (Photoactivated Localization Microscopy (PALM and scanning electron microscope (SEM system that retains the often mutually exclusive attributes of fluorophore preservation and ultrastructure preservation. As before, cryosections were prepared using the Tokuyasu protocol, but the staining protocol was modified to be amenable for use in a standard SEM without the need for focused ion beam ablation. We show the versatility of this technique by labeling different cellular compartments and structures including mitochondrial nucleoids, peroxisomes, and the nuclear lamina. We also demonstrate simultaneous two-color PALM imaging with correlated electron micrographs. Lastly, this technique can be used with small-molecule dyes as demonstrated with actin labeling using phalloidin conjugated to a caged dye. By retaining the dense protein labeling expected for super-resolution microscopy combined with ultrastructural preservation, simplifying the tools required for correlative microscopy, and expanding the number of useful labels we expect this method to be accessible and valuable to a wide variety of researchers.

  2. Correlative photoactivated localization and scanning electron microscopy.

    Science.gov (United States)

    Kopek, Benjamin G; Shtengel, Gleb; Grimm, Jonathan B; Clayton, David A; Hess, Harald F

    2013-01-01

    The ability to localize proteins precisely within subcellular space is crucial to understanding the functioning of biological systems. Recently, we described a protocol that correlates a precise map of fluorescent fusion proteins localized using three-dimensional super-resolution optical microscopy with the fine ultrastructural context of three-dimensional electron micrographs. While it achieved the difficult simultaneous objectives of high photoactivated fluorophore preservation and ultrastructure preservation, it required a super-resolution optical and specialized electron microscope that is not available to many researchers. We present here a faster and more practical protocol with the advantage of a simpler two-dimensional optical (Photoactivated Localization Microscopy (PALM)) and scanning electron microscope (SEM) system that retains the often mutually exclusive attributes of fluorophore preservation and ultrastructure preservation. As before, cryosections were prepared using the Tokuyasu protocol, but the staining protocol was modified to be amenable for use in a standard SEM without the need for focused ion beam ablation. We show the versatility of this technique by labeling different cellular compartments and structures including mitochondrial nucleoids, peroxisomes, and the nuclear lamina. We also demonstrate simultaneous two-color PALM imaging with correlated electron micrographs. Lastly, this technique can be used with small-molecule dyes as demonstrated with actin labeling using phalloidin conjugated to a caged dye. By retaining the dense protein labeling expected for super-resolution microscopy combined with ultrastructural preservation, simplifying the tools required for correlative microscopy, and expanding the number of useful labels we expect this method to be accessible and valuable to a wide variety of researchers.

  3. Structure Property Correlations in Primary Explosives

    Science.gov (United States)

    1977-02-04

    is to the elements; therefore, the heat of detonation (an indicator of sensitivity) is simply the heat of formation for the metal azides, AgN - Ag...family of compounds. Furthermore, the heat of detonation is not the sole criterion for usefulness as a primary. TNT has a higher heat of detonation than

  4. Exactly solvable models of strongly correlated electrons

    CERN Document Server

    Korepin, Vladimir E

    1994-01-01

    Systems of strongly correlated electrons are at the heart of recent developments in condensed matter theory. They have applications to phenomena like high-T c superconductivity and the fractional quantum hall effect. Analytical solutions to such models, though mainly limited to one spatial dimension, provide a complete and unambiguous picture of the dynamics involved. This volume is devoted to such solutions obtained using the Bethe Ansatz, and concentrates on the most important of such models, the Hubbard model. The reprints are complemented by reviews at the start of each chapter and an exte

  5. Metallothioneins for correlative light and electron microscopy.

    Science.gov (United States)

    Fernández de Castro, Isabel; Sanz-Sánchez, Laura; Risco, Cristina

    2014-01-01

    Structural biologists have been working for decades on new strategies to identify proteins in cells unambiguously. We recently explored the possibilities of using the small metal-binding protein, metallothionein (MT), as a tag to detect proteins in transmission electron microscopy. It had been reported that, when fused with a protein of interest and treated in vitro with gold salts, a single MT tag will build an electron-dense gold cluster ~1 nm in diameter; we provided proof of this principle by demonstrating that MT can be used to detect intracellular proteins in bacteria and eukaryotic cells. The method, which is compatible with a variety of sample processing techniques, allows specific detection of proteins in cells with exceptional sensitivity. We illustrated the applicability of the technique in a series of studies to visualize the intracellular distribution of bacterial and viral proteins. Immunogold labeling was fundamental to confirm the specificity of the MT-gold method. When proteins were double-tagged with green fluorescent protein and MT, direct correlative light and electron microscopy allowed visualization of the same macromolecular complexes with different spatial resolutions. MT-gold tagging might also become a useful tool for mapping proteins into the 3D-density maps produced by (cryo)-electron tomography. New protocols will be needed for double or multiple labeling of proteins, using different versions of MT with fluorophores of different colors. Further research is also necessary to render the MT-gold labeling procedure compatible with immunogold labeling on Tokuyasu cryosections and with cryo-electron microscopy of vitreous sections.

  6. Electronic properties of strongly correlated layered oxides

    Science.gov (United States)

    Lee, Wei-Cheng

    The two-dimensional electronic systems (2DESs) have kept surprising physicists for the last few decades. Examples include the integer and fractional quantum Hall effects, cuprate superconductivity, and graphene. This thesis is intended to develop suitable theoretical tools which can be generalized to study new types of 2DESs with strong correlation feature. The first part of this thesis describes the investigation of heterostructures made by Mott insulators. This work is mostly motivated by the significant improvement of techniques for layer-by-layer growth of transition metal oxides in the last few years. We construct a toy model based on generalized Hubbard model complemented with long-ranged Coulomb interaction, and we study it by Hartree-Fock theory, dynamical mean-field theory, and Thomas-Fermi theory. We argue that interesting 2D strongly correlated electronic systems can be created in such heterostructures under several conditions. Since these 2D systems are formed entirely due to the gap generated by electron-electron interaction, they are not addiabatically connected to a noninteracting electron states. This feature makes these 2D systems distinguish from the ones created in semiconductor heterostructures, and they may be potential systems having non-Fermi liquid behaviors. The second part of this thesis is devoted to the study of collective excitations in high-temperature superconductors. One important achievement in this work is to develop a time-dependent mean-field theory for t -- U -- J -- V model, an effective low energy model for cuprates. The time-dependent mean-field theory is proven to be identical to the generalized random-phase approximation (GRPA) which includes both the bubble and ladder diagrams. We propose that the famous 41 meV magnetic resonance mode observed in the inelastic neutron scattering measurements is a collective mode arising from a conjugation relation, which has been overlooked in previous work, between the antiferromagnetic

  7. Emergent behavior in strongly correlated electron systems

    Science.gov (United States)

    Pines, David

    2016-09-01

    I describe early work on strongly correlated electron systems (SCES) from the perspective of a theoretical physicist who, while a participant in their reductionist top-down beginnings, is now part of the paradigm change to a bottom-up ‘emergent’ approach with its focus on using phenomenology to find the organizing principles responsible for their emergent behavior disclosed by experiment—and only then constructing microscopic models that incorporate these. After considering the organizing principles responsible for the emergence of plasmons, quasiparticles, and conventional superconductivity in SCES, I consider their application to three of SCES’s sister systems, the helium liquids, nuclei, and the nuclear matter found in neutron stars. I note some recent applications of the random phase approximation and examine briefly the role that paradigm change is playing in two central problems in our field: understanding the emergence and subsequent behavior of heavy electrons in Kondo lattice materials; and finding the mechanism for the unconventional superconductivity found in heavy electron, organic, cuprate, and iron-based materials.

  8. Correlation of angular and lateral distributions of electrons in extensive air showers

    Science.gov (United States)

    Giller, Maria; Śmiałkowski, Andrzej; Legumina, Remigiusz

    2016-08-01

    The aim of this paper is to explain the weak correlation of the angular and lateral deflections of electrons in extensive air showers in the primary energy range 1016-1019 eV, when compared with that in some models of electron propagation. We derive analytical formulae for the correlation coefficient in the multiple scattering model with energy losses and show a strong role of the ionisation in diminishing the correlation. By considering a Heitler-like model of an electromagnetic cascade we show also that the presence of photons, parent to electrons, causes a decrease of the correlation, roughly explaining quantitatively the small correlation in air showers.

  9. Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms.

    Science.gov (United States)

    Vyboishchikov, Sergei F

    2016-12-05

    We report correlation energies, electron densities, and exchange-correlation potentials obtained from configuration interaction and density functional calculations on spherically confined He, Be, Be(2+) , and Ne atoms. The variation of the correlation energy with the confinement radius Rc is relatively small for the He, Be(2+) , and Ne systems. Curiously, the Lee-Yang-Parr (LYP) functional works well for weak confinements but fails completely for small Rc . However, in the neutral beryllium atom the CI correlation energy increases markedly with decreasing Rc . This effect is less pronounced at the density-functional theory level. The LYP functional performs very well for the unconfined Be atom, but fails badly for small Rc . The standard exchange-correlation potentials exhibit significant deviation from the "exact" potential obtained by inversion of Kohn-Sham equation. The LYP correlation potential behaves erratically at strong confinements. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  10. Optical response of correlated electron systems

    Science.gov (United States)

    Maslov, Dmitrii L.; Chubukov, Andrey V.

    2017-02-01

    Recent progress in experimental techniques has made it possible to extract detailed information on dynamics of carriers in a correlated electron material from its optical conductivity, σ (Ω,T) . This review consists of three parts, addressing the following three aspects of optical response: (1) the role of momentum relaxation; (2) Ω /T scaling of the optical conductivity of a Fermi-liquid metal, and (3) the optical conductivity of non-Fermi-liquid metals. In the first part (section 2), we analyze the interplay between the contributions to the conductivity from normal and umklapp electron–electron scattering. As a concrete example, we consider a two-band metal and show that although its optical conductivity is finite it does not obey the Drude formula. In the second part (sections 3 and 4), we re-visit the Gurzhi formula for the optical scattering rate, 1/τ (Ω,T)\\propto {{ Ω }2}+4{π2}{{T}2} , and show that a factor of 4{π2} is the manifestation of the ‘first-Matsubara-frequency rule’ for boson response, which states that 1/τ (Ω,T) must vanish upon analytic continuation to the first boson Matsubara frequency. However, recent experiments show that the coefficient b in the Gurzhi-like form, 1/τ (Ω,T)\\propto {{ Ω }2}+b{π2}{{T}2} , differs significantly from b  =  4 in most of the cases. We suggest that the deviations from Gurzhi scaling may be due to the presence of elastic but energy-dependent scattering, which decreases the value of b below 4, with b  =  1 corresponding to purely elastic scattering. In the third part (section 5), we consider the optical conductivity of metals near quantum phase transitions to nematic and spin-density-wave states. In the last case, we focus on ‘composite’ scattering processes, which give rise to a non-Fermi-liquid behavior of the optical conductivity at T  =  0: {σ\\prime}(Ω )\\propto {{ Ω }-1/3} at low frequencies and {σ\\prime}(Ω )\\propto {{ Ω }-1} at higher frequencies. We

  11. Superconductivity, Antiferromagnetism, and Kinetic Correlation in Strongly Correlated Electron Systems

    Directory of Open Access Journals (Sweden)

    Takashi Yanagisawa

    2015-01-01

    Full Text Available We investigate the ground state of two-dimensional Hubbard model on the basis of the variational Monte Carlo method. We use wave functions that include kinetic correlation and doublon-holon correlation beyond the Gutzwiller ansatz. It is still not clear whether the Hubbard model accounts for high-temperature superconductivity. The antiferromagnetic correlation plays a key role in the study of pairing mechanism because the superconductive phase exists usually close to the antiferromagnetic phase. We investigate the stability of the antiferromagnetic state when holes are doped as a function of the Coulomb repulsion U. We show that the antiferromagnetic correlation is suppressed as U is increased exceeding the bandwidth. High-temperature superconductivity is possible in this region with enhanced antiferromagnetic spin fluctuation and pairing interaction.

  12. Exact 1/4 BPS Loop - Chiral Primary Correlator

    CERN Document Server

    Semenoff, G W; Semenoff, Gordon W.; Young, Donovan

    2006-01-01

    Correlation functions of 1/4 BPS Wilson loops with the infinite family of 1/2 BPS chiral primary operators are computed in $\\mathcal{N}=4$ super Yang-Mills theory by summing planar ladder diagrams. Leading loop corrections to the sum are shown to vanish. The correlation functions are also computed in the strong-coupling limit by examining the supergravity dual of the loop-loop correlator. The strong coupling result is found to agree with the extrapolation of the planar ladders. The result is related to known correlators of 1/2 BPS Wilson loops and 1/2 BPS chiral primaries by a simple re-scaling of the coupling constant, similar to an observation of Drukker, hep-th/0605151, for the case of the 1/4 BPS loop vacuum expectation value.

  13. Primary mass sensitivity of air shower observables and correlations

    Science.gov (United States)

    Grieder, P. K. F.

    An IDBF two-component model for 37 proton-initiated and 26 iron-initiated events, covering a 1,000,000-100,000,000 GeV energy range, is used to study the primary mass sensitivity of observables and correlations. Assumptions include appropriate energy-dependent cross-sections and the partial interaction of the constituents of the totally fragmenting heavy primaries. It is found that a number of the observables exhibit on average, and even in individual events, particular mass-sensitive features that in principle allow a distinction to be drawn between proton and iron group primary initiated showers.

  14. Electronic correlations in insulators, metals and superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Sentef, Michael Andreas

    2010-12-03

    In this thesis dynamical mean-field methods in combination with a continuous-time quantum Monte Carlo impurity solver are used to study selected open problems of condensed matter theory. These problems comprise the effect of correlations and their quantification in covalent band insulators, non-local correlation effects and their intriguing consequences in frustrated two-dimensional systems, and a phenomenological approach to investigate temperature-dependent transport in graphene in the presence of disorder. (orig.)

  15. Electron-electron correlations in square-well quantum dots: direct energy minimization approach.

    Science.gov (United States)

    Goto, Hidekazu; Hirose, Kikuji

    2011-04-01

    Electron-electron correlations in two-dimensional square-well quantum dots are investigated using the direct energy minimization scheme. Searches for groundstate charges and spin configurations are performed with varying the sizes of dots and the number of electrons. For a two-electron system, a standout difference between the configurations with and without counting correlation energy is demonstrated. The emergence and melting of Wigner-molecule-like structures arising from the interplay between the kinetic energy and Coulombic interaction energy are described. Electron-electron correlation energies and addition energy spectra are calculated, and special electron numbers related to peculiar effects of the square well are extracted.

  16. ‘Excess’ of primary cosmic ray electrons

    Directory of Open Access Journals (Sweden)

    Xiang Li

    2015-10-01

    Full Text Available With the accurate cosmic ray (CR electron and positron spectra (denoted as Φe− and Φe+, respectively measured by AMS-02 Collaboration, the difference between the electron and positron fluxes (i.e., ΔΦ=Φe−−Φe+, dominated by the propagated primary electrons, can be reliably inferred. In the standard model, the spectrum of propagated primary CR electrons at energies ≥30GeV softens with the increase of energy. The absence of any evidence for such a continuous spectral softening in ΔΦ strongly suggests a significant ‘excess’ of primary CR electrons and at energies of 100–400GeV the identified excess component has a flux comparable to that of the observed positron excess. Middle-age but ‘nearby’ supernova remnants (e.g., Monogem and Geminga are favored sources for such an excess.

  17. STIR: Novel Electronic States by Gating Strongly Correlated Materials

    Science.gov (United States)

    2016-03-01

    understood, has long been the foundation for electronic devices. What if we could apply these techniques to a much broader range of materials ? This short...grant aimed at demonstrating such large potential modulations in correlated electron materials using a technique known as electrolyte gating. This...of Papers published in non peer-reviewed journals: Final Report: STIR: Novel Electronic States by Gating Strongly Correlated Materials Report Title

  18. Near-infrared branding efficiently correlates light and electron microscopy.

    Science.gov (United States)

    Bishop, Derron; Nikić, Ivana; Brinkoetter, Mary; Knecht, Sharmon; Potz, Stephanie; Kerschensteiner, Martin; Misgeld, Thomas

    2011-06-05

    The correlation of light and electron microscopy of complex tissues remains a major challenge. Here we report near-infrared branding (NIRB), which facilitates such correlation by using a pulsed, near-infrared laser to create defined fiducial marks in three dimensions in fixed tissue. As these marks are fluorescent and can be photo-oxidized to generate electron contrast, they can guide re-identification of previously imaged structures as small as dendritic spines by electron microscopy.

  19. Global quality indicators for primary care Electronic Patient Records.

    Science.gov (United States)

    De Clercq, Etienne; Moreels, Sarah; Van Casteren, Viviane; Bossuyt, Nathalie; Goderis, Geert

    2013-01-01

    Electronic Patient Records can be interfaced with medical decision support systems and quality of care assessment tools. An easy way of measuring the quality of EPR data is therefore essential. This study identified a number of global quality indicators (tracers) that could be easily calculated and validated them by correlating them with the Sensitivity and Positive Predictive Value (PPV) of data extracted from the EPR. Sensitivity and PPV of automatically extracted data were calculated using a gold standard constructed using answers to questions GPs were asked at the end of each contact with a patient. These properties were measured for extracted diagnoses, drug prescriptions, and certain parameters. Tracers were defined as drug-disease pairs (e.g. insulin-diabetes) with the assumption that if the patient is taking the drug, then the patient is suffering from the disease. Four tracers were identified that could be used for the ResoPrim primary care research database, which includes data from 43 practices, 10,307 patients, and 13,372 contacts. Moderately positive correlations were found between the 4 tracers and between the tracers and the sensitivity of automatically extracted diagnoses. For some purposes, these results may support the potential use of tracers for monitoring the quality of information systems such as EPRs.

  20. Relativistic internally contracted multireference electron correlation methods

    CERN Document Server

    Shiozaki, Toru

    2015-01-01

    We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the basis of the four-component Dirac Hamiltonian, enabling accurate simulations of relativistic, quasi-degenerate electronic structure of molecules containing transition-metal and heavy elements. Our derivation and implementation of ic-MRCI and CASPT2 are based on an automatic code generator that translates second-quantized ans\\"atze to tensor-based equations, and to efficient computer code. NEVPT2 is derived and implemented manually. The rovibrational transition energies and absorption spectra of HI and TlH are presented to demonstrate the accuracy of these methods.

  1. Electron correlations and silicon nanocluster energetics

    OpenAIRE

    2016-01-01

    The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going beyond density functional theory (DFT), because their contributions may change a subtle energy order of competitive structures. To analyze this problem, we consider, as an example, the energetics of silicon nanoclusters passivated by hydrogen Si$_{10}$H$_{...

  2. Correlated electronic structure of CeN

    Energy Technology Data Exchange (ETDEWEB)

    Panda, S.K., E-mail: swarup.panda@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Di Marco, I. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Delin, A. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); KTH Royal Institute of Technology, School of Information and Communication Technology, Department of Materials and Nano Physics, Electrum 229, SE-164 40 Kista (Sweden); KTH Royal Institute of Technology, Swedish e-Science Research Center (SeRC), SE-100 44 Stockholm (Sweden); Eriksson, O., E-mail: olle.eriksson@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden)

    2016-04-15

    Highlights: • The electronic structure of CeN is studied within the GGA+DMFT approach using SPTF and Hubbard I approximation. • 4f spectral functions from SPTF and Hubbard I are coupled to explain the various spectroscopic manifestations of CeN. • The calculated XPS and BIS spectra show good agreement with the corresponding experimental spectra. • The contribution of the various l-states and the importance of cross-sections for the photoemission process are analyzed. - Abstract: We have studied in detail the electronic structure of CeN including spin orbit coupling (SOC) and electron–electron interaction, within the dynamical mean-field theory combined with density-functional theory in generalized gradient approximation (GGA+DMFT). The effective impurity problem has been solved through the spin-polarized T-matrix fluctuation-exchange (SPTF) solver and the Hubbard I approximation (HIA). The calculated l-projected atomic partial densities of states and the converged potential were used to obtain the X-ray-photoemission-spectra (XPS) and Bremstrahlung Isochromat spectra (BIS). Following the spirit of Gunnarsson–Schonhammer model, we have coupled the SPTF and HIA 4f spectral functions to explain the various spectroscopic manifestations of CeN. Our computed spectra in such a coupled scheme explain the experimental data remarkably well, establishing the validity of our theoretical model in analyzing the electronic structure of CeN. The contribution of the various l-states in the total spectra and the importance of cross sections are also analyzed in detail.

  3. Electron correlation and bond-length alternation in polyene chains

    Energy Technology Data Exchange (ETDEWEB)

    Kuprievich, V.A.

    1986-11-01

    The PPP model is used to consider polyene chains in the ground state with allowance for the interaction of the electrons with core deformations. The stationary wave functions describing the electron correlations are derived as antisymmetrized products of two-electron functions optimized with respect to all variational parameters. The bond-length alternation can be related to the characteristics of the electron-electron potential; one can allow approximately for the effects of interaction between electrons at adjacent centers on the alternation by renormalizing the parameters in the Hubbard model.

  4. Correlating substituent parameter values to electron transport properties of molecules

    Science.gov (United States)

    Vedova-Brook, Natalie; Matsunaga, Nikita; Sohlberg, Karl

    2004-03-01

    There are a vast number of organic compounds that could be considered for use in molecular electronics. Because of this, the need for efficient and economical screening tools has emerged. We demonstrate that the substituent parameter values ( σ), commonly found in advanced organic chemistry textbooks, correlate strongly with features of the charge migration process, establishing them as useful indicators of electronic properties. Specifically, we report that ab initio derived electronic charge transfer values for 16 different substituted aromatic molecules for molecular junctions correlate to the σ values with a correlation coefficient squared ( R2) of 0.863.

  5. State dependence of noise correlations in macaque primary visual cortex.

    Science.gov (United States)

    Ecker, Alexander S; Berens, Philipp; Cotton, R James; Subramaniyan, Manivannan; Denfield, George H; Cadwell, Cathryn R; Smirnakis, Stelios M; Bethge, Matthias; Tolias, Andreas S

    2014-04-02

    Shared, trial-to-trial variability in neuronal populations has a strong impact on the accuracy of information processing in the brain. Estimates of the level of such noise correlations are diverse, ranging from 0.01 to 0.4, with little consensus on which factors account for these differences. Here we addressed one important factor that varied across studies, asking how anesthesia affects the population activity structure in macaque primary visual cortex. We found that under opioid anesthesia, activity was dominated by strong coordinated fluctuations on a timescale of 1-2 Hz, which were mostly absent in awake, fixating monkeys. Accounting for these global fluctuations markedly reduced correlations under anesthesia, matching those observed during wakefulness and reconciling earlier studies conducted under anesthesia and in awake animals. Our results show that internal signals, such as brain state transitions under anesthesia, can induce noise correlations but can also be estimated and accounted for based on neuronal population activity.

  6. Size, dimensionality, and strong electron correlation in nanoscience.

    Science.gov (United States)

    Brus, Louis

    2014-10-21

    In electronic structure theory, electron-electron repulsion is normally considered only in an average (or mean field) sense, for example, in a single Hartree-Fock determinant. This is the simple molecular orbital model, which is often a good approximation for molecules. In infinite systems, this averaging treatment leads to delocalized electronic bands, an excellent description of bulk 3D sp(3) semiconductors. However, in reality electrons try to instantaneously avoid each other; their relative motion is correlated. Strong electron-electron repulsion and correlation create new collective states and cause new femtosecond kinetic processes. This is especially true in 1D and 2D systems. The quantum size effect, a single electron property, is widely known: the band gap increases with decreasing size. This Account focuses on the experimental consequences of strong correlation. We first describe π-π* excited states in carbon nanotubes (CNTs). To obtain the spectra of individual CNTs, we developed a white-light, right-angle resonant Rayleigh scattering method. Discrete exciton transitions dominate the optical absorption spectra of both semiconducting and metallic tubes. Excitons are bound neutral excited states in which the electron and hole tightly orbit each other due to their mutual Coulomb attraction. We then describe more generally the independent roles of size and dimensionality in nanoelectronic structure, using additional examples from graphene, trans-polyacetylene chains, transition metal dichalcogenides, organic/inorganic Pb iodide perovskites, quantum dots, and pentacene van der Waals crystals. In 1D and 2D chemical systems, the electronic band structure diagram can be a poor predictor of properties if explicit correlation is not considered. One- and two-dimensional systems show quantum confinement and especially strong correlation as compared with their 3D parent systems. The Coulomb interaction is enhanced because the electrons are on the surface. One- and

  7. Correlative Stochastic Optical Reconstruction Microscopy and Electron Microscopy

    OpenAIRE

    Doory Kim; Deerinck, Thomas J.; Sigal, Yaron M.; Babcock, Hazen P.; Ellisman, Mark H.; Xiaowei Zhuang

    2015-01-01

    Correlative fluorescence light microscopy and electron microscopy allows the imaging of spatial distributions of specific biomolecules in the context of cellular ultrastructure. Recent development of super-resolution fluorescence microscopy allows the location of molecules to be determined with nanometer-scale spatial resolution. However, correlative super-resolution fluorescence microscopy and electron microscopy (EM) still remains challenging because the optimal specimen preparation and ima...

  8. Task engagement selectively modulates neural correlations in primary auditory cortex.

    Science.gov (United States)

    Downer, Joshua D; Niwa, Mamiko; Sutter, Mitchell L

    2015-05-13

    Noise correlations (r(noise)) between neurons can affect a neural population's discrimination capacity, even without changes in mean firing rates of neurons. r(noise), the degree to which the response variability of a pair of neurons is correlated, has been shown to change with attention with most reports showing a reduction in r(noise). However, the effect of reducing r(noise) on sensory discrimination depends on many factors, including the tuning similarity, or tuning correlation (r(tuning)), between the pair. Theoretically, reducing r(noise) should enhance sensory discrimination when the pair exhibits similar tuning, but should impair discrimination when tuning is dissimilar. We recorded from pairs of neurons in primary auditory cortex (A1) under two conditions: while rhesus macaque monkeys (Macaca mulatta) actively performed a threshold amplitude modulation (AM) detection task and while they sat passively awake. We report that, for pairs with similar AM tuning, average r(noise) in A1 decreases when the animal performs the AM detection task compared with when sitting passively. For pairs with dissimilar tuning, the average r(noise) did not significantly change between conditions. This suggests that attention-related modulation can target selective subcircuits to decorrelate noise. These results demonstrate that engagement in an auditory task enhances population coding in primary auditory cortex by selectively reducing deleterious r(noise) and leaving beneficial r(noise) intact.

  9. Many electron correlations in stage-1 graphene intercalation compounds

    Energy Technology Data Exchange (ETDEWEB)

    Acharya, Sidharth, E-mail: AcharyaSidharth19@yahoo.in; Sharma, Raman, E-mail: sramanb70@mailcity.com [Department of Physics Himachal Pradesh University, Shimla, Shimla-171005 (India)

    2015-05-15

    Many electron correlations in stage-1 graphene intercalation compounds (GICs) are studied in generalized-random-phase-approximation. With this approximation, we are able to study short range exchange and correlation effects in GICs. These exchange correlations leads to BCS superconducting states in which one electron correlates with another via its correlation hole to form a stable pair of electrons known as Cooper pair. Cooper pair energies are calculated as the excitations in S(q,ω) following a method similar to exciton energy calculations. Short range effects governing local field correction G(q,ω) are studied for all wave vectors and frequencies. We have found a reasonable agreement between our results and the earlier theoretical results.

  10. 3D correlative light and electron microscopy of cultured cells using serial blockface scanning electron microscopy

    Science.gov (United States)

    Lerner, Thomas R.; Burden, Jemima J.; Nkwe, David O.; Pelchen-Matthews, Annegret; Domart, Marie-Charlotte; Durgan, Joanne; Weston, Anne; Jones, Martin L.; Peddie, Christopher J.; Carzaniga, Raffaella; Florey, Oliver; Marsh, Mark; Gutierrez, Maximiliano G.

    2017-01-01

    ABSTRACT The processes of life take place in multiple dimensions, but imaging these processes in even three dimensions is challenging. Here, we describe a workflow for 3D correlative light and electron microscopy (CLEM) of cell monolayers using fluorescence microscopy to identify and follow biological events, combined with serial blockface scanning electron microscopy to analyse the underlying ultrastructure. The workflow encompasses all steps from cell culture to sample processing, imaging strategy, and 3D image processing and analysis. We demonstrate successful application of the workflow to three studies, each aiming to better understand complex and dynamic biological processes, including bacterial and viral infections of cultured cells and formation of entotic cell-in-cell structures commonly observed in tumours. Our workflow revealed new insight into the replicative niche of Mycobacterium tuberculosis in primary human lymphatic endothelial cells, HIV-1 in human monocyte-derived macrophages, and the composition of the entotic vacuole. The broad application of this 3D CLEM technique will make it a useful addition to the correlative imaging toolbox for biomedical research. PMID:27445312

  11. 3D correlative light and electron microscopy of cultured cells using serial blockface scanning electron microscopy.

    Science.gov (United States)

    Russell, Matthew R G; Lerner, Thomas R; Burden, Jemima J; Nkwe, David O; Pelchen-Matthews, Annegret; Domart, Marie-Charlotte; Durgan, Joanne; Weston, Anne; Jones, Martin L; Peddie, Christopher J; Carzaniga, Raffaella; Florey, Oliver; Marsh, Mark; Gutierrez, Maximiliano G; Collinson, Lucy M

    2017-01-01

    The processes of life take place in multiple dimensions, but imaging these processes in even three dimensions is challenging. Here, we describe a workflow for 3D correlative light and electron microscopy (CLEM) of cell monolayers using fluorescence microscopy to identify and follow biological events, combined with serial blockface scanning electron microscopy to analyse the underlying ultrastructure. The workflow encompasses all steps from cell culture to sample processing, imaging strategy, and 3D image processing and analysis. We demonstrate successful application of the workflow to three studies, each aiming to better understand complex and dynamic biological processes, including bacterial and viral infections of cultured cells and formation of entotic cell-in-cell structures commonly observed in tumours. Our workflow revealed new insight into the replicative niche of Mycobacterium tuberculosis in primary human lymphatic endothelial cells, HIV-1 in human monocyte-derived macrophages, and the composition of the entotic vacuole. The broad application of this 3D CLEM technique will make it a useful addition to the correlative imaging toolbox for biomedical research. © 2017. Published by The Company of Biologists Ltd.

  12. A Tale of Two Electrons: Correlation at High Density

    CERN Document Server

    Loos, Pierre-François

    2010-01-01

    We review our recent progress in the determination of the high-density correlation energy $\\Ec$ in two-electron systems. Several two-electron systems are considered, such as the well known helium-like ions (helium), and the Hooke's law atom (hookium). We also present results regarding two electrons on the surface of a sphere (spherium), and two electrons trapped in a spherical box (ballium). We also show that, in the large-dimension limit, the high-density correlation energy of two opposite-spin electrons interacting {\\em via} a Coulomb potential is given by $\\Ec \\sim -1/(8D^2)$ for any radial external potential $V(r)$, where $D$ is the dimensionality of the space. This result explains the similarity of $\\Ec$ in the previous two-electron systems for $D=3$.

  13. Correlative light and electron microscopy : strategies and applications

    NARCIS (Netherlands)

    Driel, Linda Francina van

    2011-01-01

    Correlative light and electron microscopy (CLEM) refers to the observation of the same structures or ultrastructures with both light microscopy (LM) and electron microscopy (EM). LM provides an overview of the studied material, and enables the quick localization of structures that are fluorescently

  14. Perspective: Explicitly correlated electronic structure theory for complex systems

    Science.gov (United States)

    Grüneis, Andreas; Hirata, So; Ohnishi, Yu-ya; Ten-no, Seiichiro

    2017-02-01

    The explicitly correlated approach is one of the most important breakthroughs in ab initio electronic structure theory, providing arguably the most compact, accurate, and efficient ansatz for describing the correlated motion of electrons. Since Hylleraas first used an explicitly correlated wave function for the He atom in 1929, numerous attempts have been made to tackle the significant challenges involved in constructing practical explicitly correlated methods that are applicable to larger systems. These include identifying suitable mathematical forms of a correlated wave function and an efficient evaluation of many-electron integrals. R12 theory, which employs the resolution of the identity approximation, emerged in 1985, followed by the introduction of novel correlation factors and wave function ansätze, leading to the establishment of F12 theory in the 2000s. Rapid progress in recent years has significantly extended the application range of explicitly correlated theory, offering the potential of an accurate wave-function treatment of complex systems such as photosystems and semiconductors. This perspective surveys explicitly correlated electronic structure theory, with an emphasis on recent stochastic and deterministic approaches that hold significant promise for applications to large and complex systems including solids.

  15. Equivalent electron correlations in nonsequential double ionization of noble atoms

    Science.gov (United States)

    Dong, Shansi; Han, Qiujing; Zhang, Jingtao

    2017-02-01

    Electron correlation is encoded directly in the distribution of the energetic electrons produced in a recollision-impact double ionization process, and varies with the laser field and the target atoms. In order to get equivalent electron correlation effects, one should enlarge the laser intensity cubically and the laser frequency linearly in proportion to the second ionization potentials of the target atoms. The physical mechanism behind the transform is to keep the ponderomotive parameter unchanged when the laser frequency is enlarged. Project supported by the National Natural Science Foundation of China (Grant Nos. 61475168 and 11674231) and sponsored by Shanghai Gaofeng & Gaoyuan Project for University Academic Program Development (Zhang).

  16. High-harmonic generation enhanced by dynamical electron correlation

    CERN Document Server

    Tikhomirov, Iliya; Ishikawa, Kenichi L

    2016-01-01

    We theoretically study multielectron effects in high-harmonic generation (HHG), using all-electron first-principles simulations for a one-dimensional (1D) model atom. In addition to usual plateau and cutoff (from a cation in the present case, since the neutral is immediately ionized), we find a prominent resonance peak far above the plateau and a second plateau extended beyond the first cutoff. These features originate from the dication response enhanced by orders of magnitude due to the action of the Coulomb force from the rescattering electron, and, hence, are a clear manifestation of electron correlation. Although the present simulations are done in 1D, the physical mechanism underlying the dramatic enhancement is expected to hold also for three-dimensional real systems. This will provide new possibilities to explore dynamical electron correlation in intense laser fields using HHG, which is usually considered to be of single-electron nature in most cases.

  17. Primary Spinal Chondrosarcoma: Radiologic Findings with Pathologic Correlation

    Energy Technology Data Exchange (ETDEWEB)

    Lloret, I.; Server, A. [The Norwegian Radium Hospital, Oslo (Norway). Depts. of Radiology and Pathology; Bjerkehagen, B. [Ullevaal Univ. Hospital, Oslo (Norway). Dept. of Neuroradiology

    2006-02-15

    Purpose: To describe the radiologic appearance of the four types of primary spinal chondrosarcoma (CHS) (conventional intramedullary, juxtacortical, clear cell, and mesenchymal) and to correlate with histopathologic findings. Material and Methods: A retrospective review was carried out of 5 patients with histopathologically confirmed primary spinal CHS; 3 F and 2 M ranging in age between 27 and 66 years (mean 40.2; median 39). Charts, conventional radiographs, computed tomography scans, and magnetic resonance images were reviewed. All the patients underwent surgical excision, followed by postoperative chemotherapy (1 patient) and radiotherapy (3 patients). Follow-up was available for all patients but one. The mean follow-up was 42 months (14-120 months). Histopathological specimens for all patients were available for review. Results: Vertebral column distribution was 3 thoracic (60%), 1 cervical (20%), and 1 lumbar (20%). Neurological deficits were present in 3 (60%) cases. The radiological appearance of the four types of primary spinal CHS varies with specific lesion type. Imaging findings suggest diagnosis of the conventional intramedullary and juxtacortical types. While the clear cell and mesenchymal types show some distinctive features, these do not allow confident radiologic diagnosis. Conclusion: The radiologist must be aware of imaging features of these tumors in order to improve diagnostic accuracy, treatment planning, and prognosis.

  18. Probing electron correlation and nuclear dynamics in Momentum Space

    Energy Technology Data Exchange (ETDEWEB)

    Deleuze, M S; Hajgato, B; Morini, F; Knippenberg, S, E-mail: michael.deleuze@uhasselt.b [Research Group of Theoretical Chemistry, Department SBG, Hasselt University, Agoralaan, Gebouw D, B3590 Diepenbeek (Belgium)

    2010-02-01

    Orbital imaging experiments employing Electron Momentum Spectroscopy are subject to many complications, such as distorted wave effects, conformational mobility in the electronic ground state, ultra-fast nuclear dynamics in the final state, or a dispersion of the ionization intensity over electronically excited (shake-up) configurations of the cation. The purpose of the present contribution is to illustrate how a proper treatment of these complications enables us to probe in momentum space the consequences of electron correlation and nuclear dynamics in neutral and cationic states.

  19. Electron correlation within the relativistic no-pair approximation

    DEFF Research Database (Denmark)

    Almoukhalalati, Adel; Knecht, Stefan; Jensen, Hans Jørgen Aa

    2016-01-01

    This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy....... In practice, what is reported is the basis set correlation energy, where the "exact" value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding......-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets...

  20. Explicit inclusion of electronic correlation effects in molecular dynamics

    Science.gov (United States)

    Julien, Jean-Pierre; Kress, Joel D.; Zhu, Jian-Xin

    2017-07-01

    We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for the inhomogeneity inherent in the process of quantum molecular dynamics (MD) simulations. We also propose an efficient algorithm based on the second-moment approximation to the electronic density of states for the search of the optimal variation parameters, from which the renormalized interatomic MD potentials are fully determined. By considering a minimal one-correlated-orbital Anderson model with parameterized spatial dependence of tight-binding hopping integrals, this fast GA-MD method is benchmarked with that using exact diagonalization to solve the GA variational parameters. The efficiency and accuracy are illustrated. We have demonstrated the effect of temperature coupled with electronic correlation on structural properties simulated with MD. This method will open up an unprecedented opportunity enabling large-scale quantum MD simulations of strongly correlated electronic materials.

  1. Self-limited kinetics of electron doping in correlated oxides

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Jikun, E-mail: jikunchen@seas.harvard.edu; Zhou, You; Jiang, Jun; Shi, Jian; Ramanathan, Shriram [School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138 (United States); Middey, Srimanta; Chakhalian, Jak [Department of Physics, University of Arkansas, Fayetteville, Arkansas 72701 (United States); Chen, Nuofu [State Key Laboratory of Alternate Electrical Power System with Renewable Energy Source, North China Electric Power University, Beijing 102206 (China); Chen, Lidong; Shi, Xun [CAS Key Laboratory of Materials for Energy Conversion, Shanghai institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Döbeli, Max [Laboratory of Ion Beam Physics, ETH Zurich, Zurich 8093 (Switzerland)

    2015-07-20

    Electron doping by hydrogenation can reversibly modify the electrical properties of complex oxides. We show that in order to realize large, fast, and reversible response to hydrogen, it is important to consider both the electron configuration on the transition metal 3d orbitals, as well as the thermodynamic stability in nickelates. Specifically, large doping-induced resistivity modulations ranging several orders of magnitude change are only observed for rare earth nickelates with small ionic radii on the A-site, in which case both electron correlation effects and the meta-stability of Ni{sup 3+} are important considerations. Charge doping via metastable incorporation of ionic dopants is of relevance to correlated oxide-based devices where advancing approaches to modify the ground state electronic properties is an important problem.

  2. Self-limited kinetics of electron doping in correlated oxides

    Science.gov (United States)

    Chen, Jikun; Zhou, You; Middey, Srimanta; Jiang, Jun; Chen, Nuofu; Chen, Lidong; Shi, Xun; Döbeli, Max; Shi, Jian; Chakhalian, Jak; Ramanathan, Shriram

    2015-07-01

    Electron doping by hydrogenation can reversibly modify the electrical properties of complex oxides. We show that in order to realize large, fast, and reversible response to hydrogen, it is important to consider both the electron configuration on the transition metal 3d orbitals, as well as the thermodynamic stability in nickelates. Specifically, large doping-induced resistivity modulations ranging several orders of magnitude change are only observed for rare earth nickelates with small ionic radii on the A-site, in which case both electron correlation effects and the meta-stability of Ni3+ are important considerations. Charge doping via metastable incorporation of ionic dopants is of relevance to correlated oxide-based devices where advancing approaches to modify the ground state electronic properties is an important problem.

  3. Electron correlation within the relativistic no-pair approximation

    Science.gov (United States)

    Almoukhalalati, Adel; Knecht, Stefan; Jensen, Hans Jørgen Aa.; Dyall, Kenneth G.; Saue, Trond

    2016-08-01

    This paper addresses the definition of correlation energy within 4-component relativistic atomic and molecular calculations. In the nonrelativistic domain the correlation energy is defined as the difference between the exact eigenvalue of the electronic Hamiltonian and the Hartree-Fock energy. In practice, what is reported is the basis set correlation energy, where the "exact" value is provided by a full Configuration Interaction (CI) calculation with some specified one-particle basis. The extension of this definition to the relativistic domain is not straightforward since the corresponding electronic Hamiltonian, the Dirac-Coulomb Hamiltonian, has no bound solutions. Present-day relativistic calculations are carried out within the no-pair approximation, where the Dirac-Coulomb Hamiltonian is embedded by projectors eliminating the troublesome negative-energy solutions. Hartree-Fock calculations are carried out with the implicit use of such projectors and only positive-energy orbitals are retained at the correlated level, meaning that the Hartree-Fock projectors are frozen at the correlated level. We argue that the projection operators should be optimized also at the correlated level and that this is possible by full Multiconfigurational Self-Consistent Field (MCSCF) calculations, that is, MCSCF calculations using a no-pair full CI expansion, but including orbital relaxation from the negative-energy orbitals. We show by variational perturbation theory that the MCSCF correlation energy is a pure MP2-like correlation expression, whereas the corresponding CI correlation energy contains an additional relaxation term. We explore numerically our theoretical analysis by carrying out variational and perturbative calculations on the two-electron rare gas atoms with specially tailored basis sets. In particular, we show that the correlation energy obtained by the suggested MCSCF procedure is smaller than the no-pair full CI correlation energy, in accordance with the underlying

  4. The utility of band theory in strongly correlated electron systems.

    Science.gov (United States)

    Zwicknagl, Gertrud

    2016-12-01

    This article attempts to review how band structure calculations can help to better understand the intriguing behavior of materials with strongly correlated electrons. Prominent examples are heavy-fermion systems whose highly anomalous low-temperature properties result from quantum correlations not captured by standard methods of electronic structure calculations. It is shown how the band approach can be modified to incorporate the typical many-body effects which characterize the low-energy excitations. Examples underlining the predictive power of this ansatz are discussed.

  5. The utility of band theory in strongly correlated electron systems

    Science.gov (United States)

    Zwicknagl, Gertrud

    2016-12-01

    This article attempts to review how band structure calculations can help to better understand the intriguing behavior of materials with strongly correlated electrons. Prominent examples are heavy-fermion systems whose highly anomalous low-temperature properties result from quantum correlations not captured by standard methods of electronic structure calculations. It is shown how the band approach can be modified to incorporate the typical many-body effects which characterize the low-energy excitations. Examples underlining the predictive power of this ansatz are discussed.

  6. Contributed review: Review of integrated correlative light and electron microscopy.

    Science.gov (United States)

    Timmermans, F J; Otto, C

    2015-01-01

    New developments in the field of microscopy enable to acquire increasing amounts of information from large sample areas and at an increased resolution. Depending on the nature of the technique, the information may reveal morphological, structural, chemical, and still other sample characteristics. In research fields, such as cell biology and materials science, there is an increasing demand to correlate these individual levels of information and in this way to obtain a better understanding of sample preparation and specific sample properties. To address this need, integrated systems were developed that combine nanometer resolution electron microscopes with optical microscopes, which produce chemically or label specific information through spectroscopy. The complementary information from electron microscopy and light microscopy presents an opportunity to investigate a broad range of sample properties in a correlated fashion. An important part of correlating the differences in information lies in bridging the different resolution and image contrast features. The trend to analyse samples using multiple correlated microscopes has resulted in a new research field. Current research is focused, for instance, on (a) the investigation of samples with nanometer scale distribution of inorganic and organic materials, (b) live cell analysis combined with electron microscopy, and (c) in situ spectroscopic and electron microscopy analysis of catalytic materials, but more areas will benefit from integrated correlative microscopy.

  7. Contributed Review: Review of integrated correlative light and electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Timmermans, F. J.; Otto, C. [Medical Cell Biophysics Group, MIRA Institute, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)

    2015-01-15

    New developments in the field of microscopy enable to acquire increasing amounts of information from large sample areas and at an increased resolution. Depending on the nature of the technique, the information may reveal morphological, structural, chemical, and still other sample characteristics. In research fields, such as cell biology and materials science, there is an increasing demand to correlate these individual levels of information and in this way to obtain a better understanding of sample preparation and specific sample properties. To address this need, integrated systems were developed that combine nanometer resolution electron microscopes with optical microscopes, which produce chemically or label specific information through spectroscopy. The complementary information from electron microscopy and light microscopy presents an opportunity to investigate a broad range of sample properties in a correlated fashion. An important part of correlating the differences in information lies in bridging the different resolution and image contrast features. The trend to analyse samples using multiple correlated microscopes has resulted in a new research field. Current research is focused, for instance, on (a) the investigation of samples with nanometer scale distribution of inorganic and organic materials, (b) live cell analysis combined with electron microscopy, and (c) in situ spectroscopic and electron microscopy analysis of catalytic materials, but more areas will benefit from integrated correlative microscopy.

  8. Realistic theory of electronic correlations in nanoscopic systems

    Science.gov (United States)

    Schüler, Malte; Barthel, Stefan; Wehling, Tim; Karolak, Michael; Valli, Angelo; Sangiovanni, Giorgio

    2017-07-01

    Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications of theoretical approaches for the realistic description of the electronic and magnetic properties of nanostructures with correlated electrons. First, the implementation of a flexible interface between density functional theory and a variant of dynamical mean field theory (DMFT) highly suitable for the simulation of complex correlated structures is explained and illustrated. On the DMFT side, this interface is largely based on recent developments of quantum Monte Carlo and exact diagonalization techniques allowing for efficient descriptions of general four fermion Coulomb interactions, reduced symmetries and spin-orbit coupling, which are explained here. With the examples of the Cr (001) surfaces, magnetic adatoms, and molecular systems it is shown how the interplay of Hubbard U and Hund's J determines charge and spin fluctuations and how these interactions drive different sorts of correlation effects in nanosystems. Non-local interactions and correlations present a particular challenge for the theory of low dimensional systems. We present our method developments addressing these two challenges, i.e., advancements of the dynamical vertex approximation and a combination of the constrained random phase approximation with continuum medium theories. We demonstrate how non-local interaction and correlation phenomena are controlled not only by dimensionality but also by coupling to the environment which is typically important for determining the physics of nanosystems.

  9. Transport Experiments on 2D Correlated Electron Physics in Semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Tsui, Daniel

    2014-03-24

    This research project was designed to investigate experimentally the transport properties of the 2D electrons in Si and GaAs, two prototype semiconductors, in several new physical regimes that were previously inaccessible to experiments. The research focused on the strongly correlated electron physics in the dilute density limit, where the electron potential energy to kinetic energy ratio rs>>1, and on the fractional quantum Hall effect related physics in nuclear demagnetization refrigerator temperature range on samples with new levels of purity and controlled random disorder.

  10. Electronic structure study of strongly correlated Mott-insulators

    Science.gov (United States)

    Yin, Quan

    Strongly correlated electronic systems have presented the most challenging problems to condensed matter theorists for many years and this continues to be the case. They are complicated materials with active d or f orbitals, whose valence electrons are in the intermediate region between itinerant (band-like) and highly localized (atomic-like) limits, which demand genuine many-body treatment. Although dealing with strongly correlated systems is a notorious problem, they have drawn broad interests of both theoretical and experimental condensed matter physicists, with intensive studies carried out in the past and present. This is due to the most exotic properties associated with strongly correlated materials, such as high-temperature superconductivity, metal-insulator transition, volume collapse, Kondo effect, colossal magnetoresistance, and many others. Although density functional theory (DFT) within local density approximation (LDA) is very successful in describing a wide range of materials, it encounters difficulty in predicting strongly correlated systems. Traditionally, they have been studied by model Hamiltonians with empirical parameters. The development of dynamical mean field theory (DMFT) and its marriage to DFT have brought new hope for first-principle study of strongly correlated systems. In this work, electronic structures of select strongly correlated systems are studied using LDA+DMFT. As theoretical backgrounds, reviews of DFT and DMFT are given in the first few chapters, where we also introduce the philosophy and workflow of LDA+DMFT. In the following chapters, applications to transition metal oxides, undoped high-temperature superconductors and actinide oxides are presented, where electronic structures of these materials and other properties derived from electronic structures are calculated and compared with experiments where available. Generally good agreements have been found between theory and experiments.

  11. Veteran, Primary Care Provider, and Specialist Satisfaction With Electronic Consultation

    OpenAIRE

    2015-01-01

    Background Access to specialty care is challenging for veterans in rural locations. To address this challenge, in December 2009, the Veterans Affairs (VA) Pittsburgh Healthcare System (VAPHS) implemented an electronic consultation (e-consult) program to provide primary care providers (PCPs) and patients with enhanced specialty care access. Objective The aim of this quality improvement (QI) project evaluation was to: (1) assess satisfaction with the e-consult process, and (2) identify perceive...

  12. METAL-INSULATOR TRANSITIONS AND STRONG ELECTRON CORRELATIONS

    NARCIS (Netherlands)

    MICHIELSEN, K

    1993-01-01

    An overview of lattice models for strongly correlated electrons is given. A detailed study is presented of a model recently introduced by Montorsi and Rasetti. Analytical, exact diagonalization and Quantum Monte Carlo techniques are employed to investigate the static and dynamic properties of this m

  13. Highlighting material structure with transmission electron diffraction correlation coefficient maps.

    Science.gov (United States)

    Kiss, Ákos K; Rauch, Edgar F; Lábár, János L

    2016-04-01

    Correlation coefficient maps are constructed by computing the differences between neighboring diffraction patterns collected in a transmission electron microscope in scanning mode. The maps are shown to highlight material structural features like grain boundaries, second phase particles or dislocations. The inclination of the inner crystal interfaces are directly deduced from the resulting contrast.

  14. Correlative stochastic optical reconstruction microscopy and electron microscopy.

    Directory of Open Access Journals (Sweden)

    Doory Kim

    Full Text Available Correlative fluorescence light microscopy and electron microscopy allows the imaging of spatial distributions of specific biomolecules in the context of cellular ultrastructure. Recent development of super-resolution fluorescence microscopy allows the location of molecules to be determined with nanometer-scale spatial resolution. However, correlative super-resolution fluorescence microscopy and electron microscopy (EM still remains challenging because the optimal specimen preparation and imaging conditions for super-resolution fluorescence microscopy and EM are often not compatible. Here, we have developed several experiment protocols for correlative stochastic optical reconstruction microscopy (STORM and EM methods, both for un-embedded samples by applying EM-specific sample preparations after STORM imaging and for embedded and sectioned samples by optimizing the fluorescence under EM fixation, staining and embedding conditions. We demonstrated these methods using a variety of cellular targets.

  15. Conical Fourier shell correlation applied to electron tomograms.

    Science.gov (United States)

    Diebolder, C A; Faas, F G A; Koster, A J; Koning, R I

    2015-05-01

    The resolution of electron tomograms is anisotropic due to geometrical constraints during data collection, such as the limited tilt range and single axis tilt series acquisition. Acquisition of dual axis tilt series can decrease these effects. However, in cryo-electron tomography, to limit the electron radiation damage that occurs during imaging, the total dose should not increase and must be fractionated over the two tilt series. Here we set out to determine whether it is beneficial fractionate electron dose for recording dual axis cryo electron tilt series or whether it is better to perform single axis acquisition. To assess the quality of tomographic reconstructions in different directions here we introduce conical Fourier shell correlation (cFSCe/o). Employing cFSCe/o, we compared the resolution isotropy of single-axis and dual-axis (cryo-)electron tomograms using even/odd split data sets. We show that the resolution of dual-axis simulated and cryo-electron tomograms in the plane orthogonal to the electron beam becomes more isotropic compared to single-axis tomograms and high resolution peaks along the tilt axis disappear. cFSCe/o also allowed us to compare different methods for the alignment of dual-axis tomograms. We show that different tomographic reconstruction programs produce different anisotropic resolution in dual axis tomograms. We anticipate that cFSCe/o can also be useful for comparisons of acquisition and reconstruction parameters, and different hardware implementations.

  16. The effect of electron-electron correlation on the attoclock experiment

    CERN Document Server

    Emmanouilidou, A; Hofmann, C; Keller, U; Landsman, A S

    2015-01-01

    We investigate multi-electron effects in strong-field ionization of Helium using a semi-classical model that, unlike other commonly used theoretical approaches, takes into account electron-electron correlation. Our approach has an additional advantage of allowing to selectively switch off different contributions from the parent ion (such as the remaining electron or the nuclear charge) and thereby investigate in detail how the final electron angle in the attoclock experiment is influenced by these contributions. We find that the bound electron exerts a significant effect on the final electron momenta distribution that can, however, be accounted for by an appropriately selected mean field. Our results show excellent agreement with other widely used theoretical models done within a single active electron approximation.

  17. Improved cluster-in-molecule local correlation approach for electron correlation calculation of large systems.

    Science.gov (United States)

    Guo, Yang; Li, Wei; Li, Shuhua

    2014-10-02

    An improved cluster-in-molecule (CIM) local correlation approach is developed to allow electron correlation calculations of large systems more accurate and faster. We have proposed a refined strategy of constructing virtual LMOs of various clusters, which is suitable for basis sets of various types. To recover medium-range electron correlation, which is important for quantitative descriptions of large systems, we find that a larger distance threshold (ξ) is necessary for highly accurate results. Our illustrative calculations show that the present CIM-MP2 (second-order Møller-Plesser perturbation theory, MP2) or CIM-CCSD (coupled cluster singles and doubles, CCSD) scheme with a suitable ξ value is capable of recovering more than 99.8% correlation energies for a wide range of systems at different basis sets. Furthermore, the present CIM-MP2 scheme can provide reliable relative energy differences as the conventional MP2 method for secondary structures of polypeptides.

  18. Electronic health records and support for primary care teamwork

    Science.gov (United States)

    Draper, Kevin; Gourevitch, Rebecca; Cross, Dori A.; Scholle, Sarah Hudson

    2015-01-01

    Objective Consensus that enhanced teamwork is necessary for efficient and effective primary care delivery is growing. We sought to identify how electronic health records (EHRs) facilitate and pose challenges to primary care teams as well as how practices are overcoming these challenges. Methods Practices in this qualitative study were selected from those recognized as patient-centered medical homes via the National Committee for Quality Assurance 2011 tool, which included a section on practice teamwork. We interviewed 63 respondents, ranging from physicians to front-desk staff, from 27 primary care practices ranging in size, type, geography, and population size. Results EHRs were found to facilitate communication and task delegation in primary care teams through instant messaging, task management software, and the ability to create evidence-based templates for symptom-specific data collection from patients by medical assistants and nurses (which can offload work from physicians). Areas where respondents felt that electronic medical record EHR functionalities were weakest and posed challenges to teamwork included the lack of integrated care manager software and care plans in EHRs, poor practice registry functionality and interoperability, and inadequate ease of tracking patient data in the EHR over time. Discussion Practices developed solutions for some of the challenges they faced when attempting to use EHRs to support teamwork but wanted more permanent vendor and policy solutions for other challenges. Conclusions EHR vendors in the United States need to work alongside practicing primary care teams to create more clinically useful EHRs that support dynamic care plans, integrated care management software, more functional and interoperable practice registries, and greater ease of data tracking over time. PMID:25627278

  19. Electronic health records and support for primary care teamwork.

    Science.gov (United States)

    O'Malley, Ann S; Draper, Kevin; Gourevitch, Rebecca; Cross, Dori A; Scholle, Sarah Hudson

    2015-03-01

    Consensus that enhanced teamwork is necessary for efficient and effective primary care delivery is growing. We sought to identify how electronic health records (EHRs) facilitate and pose challenges to primary care teams as well as how practices are overcoming these challenges. Practices in this qualitative study were selected from those recognized as patient-centered medical homes via the National Committee for Quality Assurance 2011 tool, which included a section on practice teamwork. We interviewed 63 respondents, ranging from physicians to front-desk staff, from 27 primary care practices ranging in size, type, geography, and population size. EHRs were found to facilitate communication and task delegation in primary care teams through instant messaging, task management software, and the ability to create evidence-based templates for symptom-specific data collection from patients by medical assistants and nurses (which can offload work from physicians). Areas where respondents felt that electronic medical record EHR functionalities were weakest and posed challenges to teamwork included the lack of integrated care manager software and care plans in EHRs, poor practice registry functionality and interoperability, and inadequate ease of tracking patient data in the EHR over time. Practices developed solutions for some of the challenges they faced when attempting to use EHRs to support teamwork but wanted more permanent vendor and policy solutions for other challenges. EHR vendors in the United States need to work alongside practicing primary care teams to create more clinically useful EHRs that support dynamic care plans, integrated care management software, more functional and interoperable practice registries, and greater ease of data tracking over time. © The Author 2015. Published by Oxford University Press on behalf of the American Medical Informatics Association.

  20. Capacitance and compressibility of heterostructures with strong electronic correlations

    Science.gov (United States)

    Steffen, Kevin; Frésard, Raymond; Kopp, Thilo

    2017-01-01

    Strong electronic correlations related to a repulsive local interaction suppress the electronic compressibility in a single-band model, and the capacitance of a corresponding metallic film is directly related to its electronic compressibility. Both statements may be altered significantly when two extensions to the system are implemented which we investigate here: (i) we introduce an attractive nearest-neighbor interaction V as antagonist to the repulsive onsite repulsion U , and (ii) we consider nanostructured multilayers (heterostructures) assembled from two-dimensional layers of these systems. We determine the respective total compressibility κ and capacitance C of the heterostructures within a strong coupling evaluation, which builds on a Kotliar-Ruckenstein slave-boson technique. Whereas the capacitance C (n ) for electronic densities n close to half-filling is suppressed, illustrated by a correlation induced dip in C (n ) , it may be appreciably enhanced close to a van Hove singularity. Moreover, we show that the capacitance may be a nonmonotonic function of U close to half-filling for both attractive and repulsive V . The compressibility κ can differ from C substantially, as κ is very sensitive to internal electrostatic energies which in turn depend on the specific setup of the heterostructure. In particular, we show that a capacitor with a polar dielectric has a smaller electronic compressibility and is more stable against phase separation than a standard nonpolar capacitor with the same capacitance.

  1. Attosecond-correlated dynamics of two electrons in argon

    Indian Academy of Sciences (India)

    V Sharma; N Camus; B Fischer; M Kremer; A Rudenko; B Bergues; M Kuebel; N G Johnson; M F Kling; T Pfeifer; J Ullrich; R Moshammer

    2014-01-01

    In this work we explored strong field-induced decay of doubly excited transient Coulomb complex Ar** → Ar2++2. We measured the correlated two-electron emission as a function of carrier envelop phase (CEP) of 6 fs pulses in the non-sequential double ionization (NSDI) of argon. Classical model calculations suggest that the intermediate doubly excited Coulomb complex loses memory of its formation dynamics. We estimated the ionization time difference between the two electrons from NSDI of argon and it is 200 ± 100 as (N Camus et al, Phys. Rev. Lett. 108, 073003 (2012)).

  2. Strong electronic correlation effects in coherent multidimensional nonlinear optical spectroscopy.

    Science.gov (United States)

    Karadimitriou, M E; Kavousanaki, E G; Dani, K M; Fromer, N A; Perakis, I E

    2011-05-12

    We discuss a many-body theory of the coherent ultrafast nonlinear optical response of systems with a strongly correlated electronic ground state that responds unadiabatically to photoexcitation. We introduce a truncation of quantum kinetic density matrix equations of motion that does not rely on an expansion in terms of the interactions and thus applies to strongly correlated systems. For this we expand in terms of the optical field, separate out contributions to the time-evolved many-body state due to correlated and uncorrelated multiple optical transitions, and use "Hubbard operator" density matrices to describe the exact dynamics of the individual contributions within a subspace of strongly coupled states, including "pure dephasing". Our purpose is to develop a quantum mechanical tool capable of exploring how, by coherently photoexciting selected modes, one can trigger nonlinear dynamics of strongly coupled degrees of freedom. Such dynamics could lead to photoinduced phase transitions. We apply our theory to the nonlinear response of a two-dimensional electron gas (2DEG) in a magnetic field. We coherently photoexcite the two lowest Landau level (LL) excitations using three time-delayed optical pulses. We identify some striking temporal and spectral features due to dynamical coupling of the two LLs facilitated by inter-Landau-level magnetoplasmon and magnetoroton excitations and compare to three-pulse four-wave-mixing (FWM) experiments. We show that these features depend sensitively on the dynamics of four-particle correlations between an electron-hole pair and a magnetoplasmon/magnetoroton, reminiscent of exciton-exciton correlations in undoped semiconductors. Our results shed light into unexplored coherent dynamics and relaxation of the quantum Hall system (QHS) and can provide new insight into non-equilibrium co-operative phenomena in strongly correlated systems.

  3. High-resolution imaging by scanning electron microscopy of semithin sections in correlation with light microscopy.

    Science.gov (United States)

    Koga, Daisuke; Kusumi, Satoshi; Shodo, Ryusuke; Dan, Yukari; Ushiki, Tatsuo

    2015-12-01

    In this study, we introduce scanning electron microscopy (SEM) of semithin resin sections. In this technique, semithin sections were adhered on glass slides, stained with both uranyl acetate and lead citrate, and observed with a backscattered electron detector at a low accelerating voltage. As the specimens are stained in the same manner as conventional transmission electron microscopy (TEM), the contrast of SEM images of semithin sections was similar to TEM images of ultrathin sections. Using this technique, wide areas of semithin sections were also observed by SEM, without the obstruction of grids, which was inevitable for traditional TEM. This study also applied semithin section SEM to correlative light and electron microscopy. Correlative immunofluorescence microscopy and immune-SEM were performed in semithin sections of LR white resin-embedded specimens using a FluoroNanogold-labeled secondary antibody. Because LR white resin is hydrophilic and electron stable, this resin is suitable for immunostaining and SEM observation. Using correlative microscopy, the precise localization of the primary antibody was demonstrated by fluorescence microscopy and SEM. This method has great potential for studies examining the precise localization of molecules, including Golgi- and ER-associated proteins, in correlation with LM and SEM.

  4. Emission of correlated electron pairs from Au(111) and Cu(111) surfaces under low-energy electron impact: Contribution of surface states, d-states and spin effects

    Energy Technology Data Exchange (ETDEWEB)

    Samarin, S., E-mail: samar@physics.uwa.edu.au [Centre for Atomic, Molecular and Surface Physics, University of Western Australia, Perth, WA 6009 (Australia); Research Institute of Physics, St. Petersburg University, St. Petersburg (Russian Federation); Artamonov, O.M. [Research Institute of Physics, St. Petersburg University, St. Petersburg (Russian Federation); Guagliardo, P. [Centre for Microscopy, Characterisation and Analysis, UWA, Perth (Australia); Pravica, L. [Centre for Atomic, Molecular and Surface Physics, University of Western Australia, Perth, WA 6009 (Australia); Baraban, A. [Research Institute of Physics, St. Petersburg University, St. Petersburg (Russian Federation); Schumann, F.O. [Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle (Germany); Williams, J.F. [Centre for Atomic, Molecular and Surface Physics, University of Western Australia, Perth, WA 6009 (Australia)

    2015-01-15

    Highlights: • Spin-polarized two-electron spectroscopy (e,2e) was applied for studying surface states on Cu(111) and Au(111). • Relative (to d-states) contribution of surface states in the (e,2e) spectrum decreases exponentially when primary electron energy increases from 14 to 30 eV. • Spin asymmetry is readily observed in the spectra of Au(111) whereas in the spectra of Cu(111) the spin effect is negligible. - Abstract: The emission of correlated electron pairs excited from surfaces of Au(111) and Cu(111) by low-energy electrons is measured and analyzed. Energy and momentum conservation allows identification of electron pairs involving excitation of electrons from Shockley surface states and from valence d-states. The relative contributions of surface and d-states to the measured spectra of correlated electron pairs is shown to depend on the primary electron energy and is larger from surface states at relatively small primary energies. The use of a spin-polarized incident electron beam highlights the spin effects in producing an electron pair. Measurements show that spin effects are larger for the pair excitation from the valence d-states than for pairs excited from the surface states.

  5. Correlation of Chlamydia pneumoniae infection with primary biliary cirrhosis

    Institute of Scientific and Technical Information of China (English)

    Hai-Ying Liu; An-Mei Deng; Jian Zhang; Ye Zhou; Ding-Kang Yao; Xiao-Qing Tu; Lie-Ying Fan; Ren-Qian Zhong

    2005-01-01

    AIM: To evaluate the association between Chlamydia pneumoniae (Cpn) infection and primary biliary cirrhosis (PBC).METHODS: Cpn IgG and IgM were determined by enzymelinked immunosorbent assay (ELISA) in 41 well-established PBC patients and two race-matched control groups (posthepatitis cirrhosis, n = 70; healthy controls, n = 57).RESULTS: The mean level and seroprevalence of Cpn IgG in PBC group and post-hepatitis cirrhosis (PHC) group were significantly higher than those in healthy controls (46.8±43.4 RU/mL, 49.5±45.2 RU/mL vs28.3±32.7 RU/mL;68.3%, 71.4%, 42.1%, respectively; P<0.05). There was a remarkably elevated seroprevalence of Cpn IgM in patients with PBC (22.0%) compared to the PHC and healthy control (HC) groups. For the PBC patients versus the HCs, the odds ratios (ORs) of the presence of Cpn IgG and IgM were 2.7 (95% CI 0.9-6.1) and 5.1 (95% CI 1.4-18.5), respectively. Though there was no correlation in the level of Cpn IgG with total IgG in sera of patients with PBC (r = -0.857, P = 0.344>0.05), Cpn IgM was related with the abnormally high concentrations of total IgM in PBC group.CONCLUSION: The results of this study do not support the hypothesis that infection with Chlamydia pneumoniae may be a triggering agent or even a causative agent in PBC, but suggest that Chlamydia pneumoniae infection probably contributes to the high level of IgM present in most patients with PBC.

  6. Temperature dependent electronic correlation effects in GdN

    OpenAIRE

    Sharma, A; Nolting, W.

    2006-01-01

    We investigate temperature dependent electronic correlation effects in the conduction bands of Gadolinium Nitride (GdN) based on the combination of many body analysis of the multi-band Kondo lattice model and the first principles TB-LMTO bandstructure calculations. The physical properties like the quasi-particle density of states (Q-DOS), spectral density (SD) and quasi-particle bandstructure (Q-BS) are calculated and discussed. The results can be compared with spin and angle resolved inverse...

  7. Physics of strongly correlated electron systems (JJAP Series 11)

    Energy Technology Data Exchange (ETDEWEB)

    Komatsubara, T. [Tohoku Univ., Sendai (Japan); Fujii, H.; Onuki, Y.; Shiba, H. [eds.

    1999-02-28

    Strongly correlated f electron systems are one of the most important fields in solid state physics. The outstanding problems include small magnetic moments, heavy electrons with extremely large masses of 10-200m{sub 0}, exotic superconductivity not following the BCS theory and Kondo insulators with energy gaps at low temperatures. They originate from the 4f (5f) electrons in the Ce and Yb (U) compounds, which change their nature easily between localized and itinerant ones. To clarify these characteristic features, we started a new researching project named 'Physics of Strongly Correlated Electron Systems'. In the project high-quality single crystals were grown for CeRu{sub 2}Si{sub 2}, UPt{sub 3}, UPd{sub 2}Al{sub 3} and CeNiSn. For example, the mean free path of UPt{sub 3} grown in the project is beyond 1000 A, which is by one order longer than the coherence length of Cooper pairs. For these compounds, we measured the electrical resistivity, magnetoresistance, magnetization, specific heat and de Haas-van Alphen effect at temperatures lower than 0.1 K and fields higher than 10 T. Low temperatures, high fields and high pressures are fundamentally important conditions to study the ground state of the f-electron systems. This research report contains novel results obtained under this project such as a new quantum phase transition of CeRu{sub 2}Si{sub 2}, odd-parity superconductivity in UPt{sub 3}, a magnetic excitation gap associated with d-wave superconductivity of UPd{sub 2}Al{sub 3}, an anisotropic energy gap in CeNiSn with a close relationship of spin correlations. It contains also other achievements including a new development in quadrupole and charge orderings, non-Fermi liquid and low-density carrier system. The 94 papers are indexed individually. (J.P.N.)

  8. Correlation induced second plasmon in an electron liquid

    CERN Document Server

    Kalman, Gabor J; Silvestri, Luciano G

    2016-01-01

    We predict the existence of a second, low but finite frequency plasmon in a strongly coupled electron liquid. This excitation is maintained by the out-of-phase oscillations of the spin-up and spin-down densities of the electron liquid, but governed solely by the Coulomb interaction between the particles. Its frequency square is proportional to the overlap ($r=0$) (absolute) value of the spin-up/spin-down correlation function, and thus slightly affected by the degree of polarization of the electron liquid. We estimate the spectral weight of the mode, based on the assumption that interspecies drag is the main mechanism for damping in the strongly coupled domain. The spectral weight is manifest in the partial spin-resolved dynamical structure functions. A scattering experiment with polarized neutrons or polarized X-rays is proposed as a means to observe equilibrium fluctuations associated with this mode.

  9. The Delicate Balance of Static and Dynamic Electron Correlation

    CERN Document Server

    Stein, Christopher J; Reiher, Markus

    2016-01-01

    Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required to capture dynamic electron correlation from the otherwise neglected virtual orbitals. Still, the overall accuracy suffers from the finite size and choice of the active orbital space and peculiarities of the perturbation theory. Fortunately, the electronic wave functions at equilibrium structures of reactants and products can often be well described by single-reference methods and hence are accessible to accurate coupled cluster calculations. Here, we calculate the heterolytic double dissociation energy of four 3d-metallocenes with the complete active space self-consistent field method and compare to highly accurate coupled cluster data. Our coupled cluster data are well within the experimental error bars. This accuracy can also be approached by complete active space calcula...

  10. Thermopower of few-electron quantum dots with Kondo correlations

    Science.gov (United States)

    Ye, Lvzhou

    2015-03-01

    The thermopower of few-electron quantum dots is crucially influenced by on-dot electron-electron interactions, particularly in the presence of Kondo correlations. We present a comprehensive picture which elucidates the underlying relations between the thermopower and the spectral density function of two-level quantum dots. The effects of various electronic states, including the Kondo states originating from both spin and orbital degrees of freedom, are clearly unraveled. With these insights, we have exemplified an effective and viable way to control the sign of thermopower of Kondo-correlated quantum dots. This is realized by tuning the temperature and by selecting the appropriate level spacing and Coulomb repulsion strength. Such a physical picture is affirmed by accurate numerical data obtained with a hierarchical equations of motion approach. Our understandings and findings provide useful insights into controlling the direction of electric (heat) current through a quantum dot by applying a temperature (voltage) gradient across the two coupling leads. This may have important implications for novel thermoelectric applications of quantum dots. The support from the Natural Science Foundation of China (Grants No. 21033008, No. 21233007, No. 21303175, and No. 21322305) and the Strategic Priority Research Program (B) of the CAS (XDB01020000) is gratefully appreciated.

  11. Molecular Kohn-Sham exchange-correlation potential from the correlated ab initio electron density

    Science.gov (United States)

    Gritsenko, Oleg V.; van Leeuwen, Robert; Baerends, Evert Jan

    1995-09-01

    The molecular Kohn-Sham (KS) exchange-correlation potential vxc has been constructed for LiH from the correlated ab initio density ρ by means of the simple iterative procedure developed by van Leeuwen and Baerends [Phys. Rev. A 49, 2421 (1994)]. The corresponding KS energy characteristics, such as the kinetic energy of noninteracting particles Ts, kinetic part of the exchange-correlation energy Tc, and energy of the highest occupied molecular orbital ɛN, have been obtained with reasonable accuracy. A relation between the form of vxc and the electronic structure of LiH has been discussed. Test calculations for the two-electron H2 molecule have shown the efficiency of the procedure.

  12. Many-electron correlations in computations of sodium atom photoabsorption

    Directory of Open Access Journals (Sweden)

    Alexey V. Konovalov

    2016-03-01

    Full Text Available The role of many-electron correlations in photoabsorption processes has been investigated. The results of numerical computations of photoionization cross sections of sodium atom are presented. The many-body effects such as interchannel correlations resulting in autoionization resonance peaks, as well as effects of atomic core polarization were taken into account in the computations in terms of RPAE. Polarization corrections were accounted for using both static and dynamic polarization potentials. The influence of correlations on the position and the form of resonance peaks was studied. The obtained results demonstrate necessity of taking into account polarization effects, especially for clarification of autoionization resonance peaks position and the cross-section magnitudes in the low energy range. The best agreement with experimental data was reached with the model of dynamic polarization potential based on Dyson equation.

  13. Electron Correlation in the Final Continuum of Ionization Hydrogen by 150-eV Electron Impact

    Institute of Scientific and Technical Information of China (English)

    张程华; 臧树良; 王晓伟; 王京阳

    2004-01-01

    Electron correlation in triple differential cross sections for ionization of atomic hydrogen by electron impact is analysed for the case of coplanar asymmetric geometry within the framework of the two-potential formulae. Based on the approximations of projectile and faster-electron plane wave, the transition matrix element is analytically expressed to be a product of two factors: the correlation factor of two electrons in the final channel and the structure-scattering factor. The contribution of both the factors to the angular distribution of the triple differential cross section is calculated. The present results are compared with the experimental data and the other theoretical calculations for the incident energy of 150 eV.

  14. Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Y. X. [Ames Lab., Ames, IA (United States); Liu, Jun [Ames Lab., Ames, IA (United States); Wang, Cai-Zhuang [Ames Lab., Ames, IA (United States); Ho, Kai-Ming [Ames Lab., Ames, IA (United States)

    2014-01-23

    We generalized the commonly used Gutzwiller approximation for calculating the electronic structure and total energy of strongly correlated electron systems. In our method, the evaluation of one-body and two-body density matrix elements of the Hamiltonian is simplified using a renormalization approximation to achieve better scaling of the computational effort as a function of system size. To achieve a clear presentation of the concept and methodology, we describe the detailed formalism for a finite hydrogen system with minimal basis set. We applied the correlation matrix renormalization approximation approach to a H2 dimer and H8 cubic fragment with minimal basis sets, as well as a H2 molecule with a large basis set. The results compare favorably with sophisticated quantum chemical calculations. We believe our approach can serve as an alternative way to build up the exchange-correlation energy functional for an improved density functional theory description of systems with strong electron correlations.

  15. Electronic structure of NiO: Correlation and band effects

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Z. (Stanford Electronics Laboratory, Stanford University, Stanford, California (USA)); List, R.S. (Los Alamos National Laboratory, Los Alamos, New Mexico (USA)); Dessau, D.S.; Wells, B.O. (Stanford Electronics Laboratory, Stanford University, Stanford, California (USA)); Jepsen, O. (Max-Planck-Institute for Solid State Research, D-7000 Stuttgart 80 (Federal Republic of Germany)); Arko, A.J.; Barttlet, R. (Los Alamos National Laboratory, Los Alamos, New Mexico (USA)); Shih, C.K. (Department of Physics, University of Texas, Austin, Texas (USA)); Parmigiani, F. (IBM Research Division, Almaden Research Center, 650 Harry Road, San Jose, California (USA)); Huang, J.C.; Lindberg, P.A.P. (Stanford Electronics Laboratory, Stanford University, Stanford, California (USA))

    1991-08-15

    We have performed angle-resolved-photoemission experiments and local-density-functional (LDA) band calculations on NiO to study correlation and band effects of this conceptually important compound. Our experimental result suggests a dual nature of the electronic structure of NiO. On the one hand, the LDA band calculation has some relevance to the electronic structure of NiO, and the inclusion of the antiferromagnetic order is essential. For the lower O 2{ital p} bands, the LDA calculation agrees almost perfectly with experimental energy positions and dispersion relations. On the other hand, discrepancies between the experiment and the LDA calculation do exist, especially for the Ni 3{ital d} bands and the O 2{ital p} bands that are heavily mixed with the Ni 3{ital d} bands. It appears that the main discrepancies between the experimental results and the LDA calculation are concentrated in the regions of the insulating gap and the valence-band satellite. In addition to these results, we also report the interesting angle and photon-energy dependence of the satellite emission. The above results show that the angle-resolved-photoemission studies can provide much additional information about the electronic structure of correlated materials like NiO.

  16. LDA+DMFT Approach to Materials with Strong Electronic Correlations

    Energy Technology Data Exchange (ETDEWEB)

    Held, K; Nekrasov, I A; Keller, G; Eyert, V; Blumer, N; McMahan, A K; Scalettar, R T; Pruschke, T; Anisimov, V I; Volhardt, D

    2001-12-02

    LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the local density approximation (LDA) with a modern many-body approach, the dynamical mean-field theory (DMFT). In the last few years LDA+DMFT has proved to be a powerful tool for the realistic modeling of strongly correlated electronic systems. In this paper the basic ideas and the set-up of the LDA+DMFT(X) approach, where X is the method used to solve the DMFT equations, are discussed. Results obtained with X=QMC (quantum Monte Carlo) and X=NCA (non-crossing approximation) are presented and compared. By means of the model system La{sub 1-x}Sr{sub x}TiO{sub 3} we show that the method X matters qualitatively and quantitatively. Furthermore, they discuss recent results on the Mott-Hubbard metal-insulator transition in the transition metal oxide V{sub 2}O{sub 3} and the {alpha}-{gamma} transition in the 4f-electron system Ce.

  17. Electron transfer in donor-acceptor systems: Many-particle effects and influence of electronic correlations

    Science.gov (United States)

    Tornow, S.; Tong, N.-H.; Bulla, R.

    2006-03-01

    We investigate electron transfer processes in donor-acceptor systems with a coupling of the electronic degrees of freedom to a common bosonic bath. The model allows to study many-particle effects and the influence of the local Coulomb interaction U between electrons on donor and acceptor sites. Using the non-perturbative numerical renormalization group approach we find distinct differences between the electron transfer characteristics in the single- and two-particle subspaces. We calculate the critical electron-boson coupling αc as a function of U and show results for density-density correlation functions in the whole parameter space. The possibility of many-particle (bipolaronic) and Coulomb-assisted transfer is discussed.

  18. Covariance and correlation estimation in electron-density maps.

    Science.gov (United States)

    Altomare, Angela; Cuocci, Corrado; Giacovazzo, Carmelo; Moliterni, Anna; Rizzi, Rosanna

    2012-03-01

    Quite recently two papers have been published [Giacovazzo & Mazzone (2011). Acta Cryst. A67, 210-218; Giacovazzo et al. (2011). Acta Cryst. A67, 368-382] which calculate the variance in any point of an electron-density map at any stage of the phasing process. The main aim of the papers was to associate a standard deviation to each pixel of the map, in order to obtain a better estimate of the map reliability. This paper deals with the covariance estimate between points of an electron-density map in any space group, centrosymmetric or non-centrosymmetric, no matter the correlation between the model and target structures. The aim is as follows: to verify if the electron density in one point of the map is amplified or depressed as an effect of the electron density in one or more other points of the map. High values of the covariances are usually connected with undesired features of the map. The phases are the primitive random variables of our probabilistic model; the covariance changes with the quality of the model and therefore with the quality of the phases. The conclusive formulas show that the covariance is also influenced by the Patterson map. Uncertainty on measurements may influence the covariance, particularly in the final stages of the structure refinement; a general formula is obtained taking into account both phase and measurement uncertainty, valid at any stage of the crystal structure solution.

  19. Correlated Electron Calculations with Hartree-Fock Scaling

    CERN Document Server

    Gebauer, Ralph; Car, Roberto

    2013-01-01

    We introduce an energy functional for ground-state electronic structure calculations with fundamental variables the natural spin orbitals and their joint occupation probabilities in an implied many-body trial wave function. We use a controlled approximation for the two-particle density matrix that greatly extends the accuracy compared to current functionals of the one-particle density matrix only. Algebraic scaling of computational cost with electron number is achieved in general, and Hartree-Fock scaling in the seniority-zero version of the theory. We present results obtained with the latter version for saturated small molecular systems for which highly accurate quantum chemical computations are available for comparison. The results are variational, capturing most of the correlation energy from equilibrium to dissociation.

  20. Emergent Gauge Fields and Their Nonperturbative Effects in Correlated Electrons

    Science.gov (United States)

    Kim, Ki-Seok; Tanaka, Akihiro

    The history of modern condensed matter physics may be regarded as the competition and reconciliation between Stoner's and Anderson's physical pictures, where the former is based on momentum-space descriptions focusing on long wave-length fluctuations while the latter is based on real-space physics emphasizing emergent localized excitations. In particular, these two view points compete with each other in various nonperturbative phenomena, which range from the problem of high Tc superconductivity, quantum spin liquids in organic materials and frustrated spin systems, heavy-fermion quantum criticality, metal-insulator transitions in correlated electron systems such as doped silicons and two-dimensional electron systems, the fractional quantum Hall effect, to the recently discussed Fe-based superconductors. An approach to reconcile these competing frameworks is to introduce topologically nontrivial excitations into the Stoner's description, which appear to be localized in either space or time and sometimes both, where scattering between itinerant electrons and topological excitations such as skyrmions, vortices, various forms of instantons, emergent magnetic monopoles, and etc. may catch nonperturbative local physics beyond the Stoner's paradigm. In this review article we discuss nonperturbative effects of topological excitations on dynamics of correlated electrons. First, we focus on the problem of scattering between itinerant fermions and topological excitations in antiferromagnetic doped Mott insulators, expected to be relevant for the pseudogap phase of high Tc cuprates. We propose that nonperturbative effects of topological excitations can be incorporated within the perturbative framework, where an enhanced global symmetry with a topological term plays an essential role. In the second part, we go on to discuss the subject of symmetry protected topological states in a largely similar light. While we do not introduce itinerant fermions here, the nonperturbative

  1. A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation.

    Science.gov (United States)

    Parkhill, John A; Markovich, Thomas; Tempel, David G; Aspuru-Guzik, Alan

    2012-12-14

    In this work, we develop an approach to treat correlated many-electron dynamics, dressed by the presence of a finite-temperature harmonic bath. Our theory combines a small polaron transformation with the second-order time-convolutionless master equation and includes both electronic and system-bath correlations on equal footing. Our theory is based on the ab initio Hamiltonian, and is thus well-defined apart from any phenomenological choice of basis states or electronic system-bath coupling model. The equation-of-motion for the density matrix we derive includes non-markovian and non-perturbative bath effects and can be used to simulate environmentally broadened electronic spectra and dissipative dynamics, which are subjects of recent interest. The theory also goes beyond the adiabatic Born-Oppenheimer approximation, but with computational cost scaling such as the Born-Oppenheimer approach. Example propagations with a developmental code are performed, demonstrating the treatment of electron-correlation in absorption spectra, vibronic structure, and decay in an open system. An untransformed version of the theory is also presented to treat more general baths and larger systems.

  2. Electron correlations in single-electron capture from helium by fast protons and α particles

    Science.gov (United States)

    Mančev, Ivan; Milojević, Nenad

    2010-02-01

    Single-electron capture from heliumlike atomic systems by bare projectiles is investigated by means of the four-body boundary-corrected first Born approximation (CB1-4B). The effect of the dynamic electron correlation is explicitly taken into account through the complete perturbation potential. The quantum-mechanical post and prior transition amplitudes for single charge exchange encompassing symmetric and/or asymmetric collisions are derived in terms of two-dimensional real integrals in the case of the prior form and five-dimensional quadratures for the post form. An illustrative computation is performed for single-electron capture from helium by protons and α particles at intermediate and high impact energies. The role of dynamic correlations is examined as a function of increased projectile energy. The validity and utility of the proposed CB1-4B method is critically assessed in comparison with the existing experimental data for total cross sections, and excellent agreement is obtained.

  3. Strong electron correlations in biomimetic transition metal molecules

    Science.gov (United States)

    Labute, Montiago Xavier

    The first-row transition metals (Fe, Co, V,...) are key players in the active sites of proteins and enzymes responsible for diverse biological processes such as NO regulation and photosynthesis. Many small transition metal complexes possess chemical coordination environments in the vicinity of the metal atom that are reminiscent of these active sites. We have studied the electronic structure of these molecules and discussed the relevance for their biological analogues. The specific question on which we wish to focus is: Do strong correlations (resulting from the localized character of the TM 3d-orbitals) contribute significantly to the reaction energetics of these molecules and, if so, can these effects be observed by experiment? To accomplish these ends we focus on the cobalt valence tautomer molecules and the phenomenon of electron transfer in aqueous hexaammine cobalt ions. We utilize theoretical methods in order to study the cobalt valence tautomer molecules which undergo an interconversion with temperature that is reminiscent of the changes in structure and spin that the heme group experiences as the result of Fe-ligand interactions. We perform fully ab initio calculations using the GGA implementation of density functional theory with the computer code SIESTA. In addition, a simple Anderson Impurity Model has been employed that more properly accounts for the Coulomb interaction among the 3d electrons on the cobalt atom. The calculated Co K x-ray absorption near-edge spectra XANES agrees well with experimental data and a prediction for the Co L-edge XAS that could be tested in future experiments is also presented. We believe that there are structures in both spectra that may only be explained by a strong admixture of configurations. It is conjectured that strong electron correlations help explain the non-Arrhenius rate behavior observed in the high-spin to low-spin relaxation rate at low temperatures. Work on electron-transfer in CoNH32 +/3+6aq using these

  4. Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory

    Science.gov (United States)

    Yao, Y. X.; Liu, J.; Liu, C.; Lu, W. C.; Wang, C. Z.; Ho, K. M.

    2015-08-01

    We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We also show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.

  5. Multimodal Imaging and Clinicopathologic Correlation in Primary Uveal Lymphoma

    Directory of Open Access Journals (Sweden)

    Brandon Erickson

    2016-01-01

    Full Text Available Purpose: We report a rare case of primary uveal lymphoma and characterize it using histopathology and multimodal imaging. Patient and Methods: A 41-year-old male presented with a 2-year history of increasingly blurry vision in his right eye and no systemic symptoms. Examination revealed a retinal detachment and mass lesion in the right eye. Radiologic and histologic testing was performed. Results: Multimodal imaging localized the lesion to the choroid, and fine needle aspiration biopsy diagnosed the lesion as a low-grade B-cell lymphoma. The patient was treated with external beam radiation, resulting in regression of the mass and resolution of the retinal detachment. Conclusions: Primary uveal lymphoma is a rare, usually indolent tumor that carries a good prognosis. In this case, we show that primary uveal lymphoma has distinct findings via histopathology and multimodal imaging, and that imaging after radiation treatment documents disease regression.

  6. Short-Range Correlation Models in Electronic Structure Theory

    Science.gov (United States)

    Goldey, Matthew Bryant

    Correlation methods within electronic structure theory focus on recovering the exact electron-electron interaction from the mean-field reference. For most chemical systems, including dynamic correlation, the correlation of the movement of electrons proves to be sufficient, yet exact methods for capturing dynamic correlation inherently scale polynomially with system size despite the locality of the electron cusp. This work explores a new family of methods for enhancing the locality of dynamic correlation methodologies with an aim toward improving accuracy and scalability. The introduction of range-separation into ab initio wavefunction methods produces short-range correlation methodologies, which can be supplemented with much faster approximate methods for long-range interactions. First, I examine attenuation of second-order Moller-Plesset perturbation theory (MP2) in the aug-cc-pVDZ basis. MP2 treats electron correlation at low computational cost, but suffers from basis set superposition error (BSSE) and fundamental inaccuracies in long-range contributions. The cost differential between complete basis set (CBS) and small basis MP2 restricts system sizes where BSSE can be removed. Range-separation of MP2 could yield more tractable and/or accurate forms for short- and long-range correlation. Retaining only short-range contributions proves to be effective for MP2 in the small aug-cc-pVDZ (aDZ) basis. Using one range-separation parameter within either the complementary error function (erfc) or a sum of two error functions (terfc), superior behavior is obtained versus both MP2/aDZ and MP2/CBS for inter- and intra-molecular test sets. Attenuation of the long-range helps to cancel both BSSE and intrinsic MP2 errors. Direct scaling of the MP2 correlation energy (SMP2) proves useful as well. The resulting SMP2/aDZ, MP2(erfc, aDZ), and MP2(terfc, aDZ) methods perform far better than MP2/aDZ across systems with hydrogen-bonding, dispersion, and mixed interactions at a

  7. A correlated-polaron electronic propagator: open electronic dynamics beyond the Born-Oppenheimer approximation

    CERN Document Server

    Parkhill, John A; Tempel, David G; Aspuru-Guzik, Alan

    2012-01-01

    In this work we develop a theory of correlated many-electron dynamics dressed by the presence of a finite-temperature harmonic bath. The theory is based on the ab-initio Hamiltonian, and thus well-defined apart from any phenomenological choice of collective basis states or electronic coupling model. The equation-of-motion includes some bath effects non-perturbatively, and can be used to simulate line- shapes beyond the Markovian approximation and open electronic dynamics which are subjects of renewed recent interest. Energy conversion and transport depend critically on the ratio of electron-electron coupling to bath-electron coupling, which is a fitted parameter if a phenomenological basis of many-electron states is used to develop an electronic equation of motion. Since the present work doesn't appeal to any such basis, it avoids this ambiguity. The new theory produces a level of detail beyond the adiabatic Born-Oppenheimer states, but with cost scaling like the Born-Oppenheimer approach. While developing th...

  8. Tegmental-type primary pontine hemorrhage with mesencephalic extension. Clinico-CT-anatomic correlations

    Energy Technology Data Exchange (ETDEWEB)

    Goto, Noboru; Ishikawa, Hiroshi; Kaneko, Mitsuo; Tanaka, Keisei

    1983-06-01

    In nine autopsy cases of tegmental-type primary pontine hemorrhage, two cases with a mesencephalic extension which was not accurately diagnosed symptomatologically, but which was clearly detected on CT films, were found. Correlative clinico-CT-anatomic reports on this kind of pontine hemorrhage have not been included in the literature. The two patients were both females, 73 and 53 years old. Both were hypertensive and under medical care. They showed disturbances of consciousness and respiration, pin-point pupils, fixed eyes in the midposition, right hemiplegia, right extensor plantar response, etc., but both responded well to painful stimuli on the left half of the body. CT examinations detected a continuous high-density area in the left-sided tegmentum of the pons and midbrain. They died 9 and 21 days later respectively. With the help of an electronic image analyser, a great volume of hematoma was measured in the postmortem brainstem in these cases (17 ml and 14 ml). Precise analyses of the correlations among clinical symptomatology, CT, and anatomical findings, and histological examinations were carried out in an attempt to find the pathogenesis of this disease. In the diagnosis of tegmental-type primary pontine hemorrhage, attention should be paid to a possible mesencephalic involvement as one of the modes of hematoma extension, although it may be rather rare.

  9. Advancing Primary Care Use of Electronic Medical Records in Canada

    Directory of Open Access Journals (Sweden)

    Jennifer Zelmer

    2014-10-01

    Full Text Available In 2010, the federal government's Economic Action Plan funded Canada Health Infoway to co-invest with provinces, territories, and health care providers in electronic medical records (EMRs in primary care. The goal is to help improve access to care, quality of health services, and productivity of the health system, as well as to deliver economic benefits. The decision to fund EMRs was consistent with a long-term framework for digital health established in consultation with stakeholders across the country, spurred by analysis demonstrating the economic impact of such investments and data on Canada's low rate of EMR use in primary care compared with other countries. The decision reflected widespread public and stakeholder consensus regarding the importance of such investments. EMR adoption has more than doubled since 2006, with evaluations identifying efficiency and patient care benefits (e.g., reduced time managing laboratory test results and fewer adverse drug events in community-based practices. These benefits are expected to rise further as EMR adoption continues to grow and practices gain more experience with their use.

  10. A Partitioned Correlation Function Interaction approach for describing electron correlation in atoms

    CERN Document Server

    Verdebout, S; Jönsson, P; Gaigalas, G; Fischer, C Froese; Godefroid, M

    2013-01-01

    Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the electron correlation effects. The large OB leads to massive configuration state function (CSF) expansions that are difficult to handle. We show that it is possible to relax the orthonormality restriction on the OB and break down the originally large calculations to a set of smaller ones that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The mixing coefficients of the PCFs are fixed from a small generalized eigenvalue problem. The required matrices are computed using a biorthonormal transformation technique. The new method, called partitioned c...

  11. Inexpensive electronics and software for photon statistics and correlation spectroscopy

    Science.gov (United States)

    Gamari, Benjamin D.; Zhang, Dianwen; Buckman, Richard E.; Milas, Peker; Denker, John S.; Chen, Hui; Li, Hongmin; Goldner, Lori S.

    2016-01-01

    Single-molecule-sensitive microscopy and spectroscopy are transforming biophysics and materials science laboratories. Techniques such as fluorescence correlation spectroscopy (FCS) and single-molecule sensitive fluorescence resonance energy transfer (FRET) are now commonly available in research laboratories but are as yet infrequently available in teaching laboratories. We describe inexpensive electronics and open-source software that bridges this gap, making state-of-the-art research capabilities accessible to undergraduates interested in biophysics. We include a discussion of the intensity correlation function relevant to FCS and how it can be determined from photon arrival times. We demonstrate the system with a measurement of the hydrodynamic radius of a protein using FCS that is suitable for the undergraduate teaching laboratory. The FPGA-based electronics, which are easy to construct, are suitable for more advanced measurements as well, and several applications are described. As implemented, the system has 8 ns timing resolution, can control up to four laser sources, and can collect information from as many as four photon-counting detectors. PMID:26924846

  12. Focused Research Group in Correlated Electron and Complex Materials

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Ziqiang [Boston College, Chestnut Hill, MA (United States)

    2016-02-17

    While the remarkable physical properties of correlated and complex electronic materials hold great promise for technological applications, one of the key values of the research in this field is its profound impact on fundamental physics. The transition metal oxides, pnictides, and chalcogenides play a key role and occupy an especially important place in this field. The basic reason is that the outer shell of transition metals contains the atomic d-orbitals that have small spatial extent, but not too small to behave as localized orbtials. These d-electrons therefore have a small wave function overlap in a solid, e.g. in an octahedral environment, and form energy bands that are relatively narrow and on the scale of the short-range intra-atomic Coulomb repulsion (Hubbard U). In this intermediate correlation regime lies the challenge of the many-body physics responsible for new and unconventional physical properties. The study of correlated electron and complex materials represents both the challenge and the vitality of condensed matter and materials physics and often demands close collaborations among theoretical and experimental groups with complementary techniques. Our team has a track record and a long-term research goal of studying the unusual complexities and emergent behaviors in the charge, spin, and orbital sectors of the transition metal compounds in order to gain basic knowledge of the quantum electronic states of matter. During the funding period of this grant, the team continued their close collaborations between theory, angle-resolved photoemission spectroscopy, and scanning tunneling microscopy and made significant progress and contributions to the field of iron-based superconductors, copper-oxide high-temperature superconductors, triangular lattice transition metal oxide cobaltates, strontium ruthenates, spin orbital coupled iridates, as well as topological insulators and other topological quantum states of matter. These results include both new

  13. Electronic working length determination in primary teeth by ProPex and Digital Signal Processing.

    Science.gov (United States)

    Nelson-Filho, Paulo; Lucisano, Marcela Pacífico; Leonardo, Mário Roberto; da Silva, Raquel Assed Bezerra; da Silva, Léa Assed Bezerra

    2010-12-01

    The purpose of this study was to evaluate the accuracy of electronic apex locators Digital Signal Processing (DSP) and ProPex, for root canal length determination in primary teeth. Fifteen primary molars (a total of 34 root canals) were divided into two groups: Group I - without physiological resorption (n = 16); and Group II - with physiological resorption (n = 18). The length of each canal was measured by introducing a file until its tip was visible and then it was retracted 1 mm. For electronic measurement, the devices were set to 1 mm short of the apical resorption. The data were analysed statistically using the intraclass correlation coefficient (ICC). Results showed that the ICC was high for both electronic apex locators in all situations - with (ICC: DSP = 0.82 and Propex = 0.89) or without resorption (ICC: DSP = 0.92 and Propex = 0.90). Both apex locators were extremely accurate in determining the working length in primary teeth, both with or without physiological resorption.

  14. Systematically improvable multiscale solver for correlated electron systems

    Science.gov (United States)

    Kananenka, Alexei A.; Gull, Emanuel; Zgid, Dominika

    2015-03-01

    The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe a framework for a general multiscale method based on embedding a self-energy of a strongly correlated subsystem into a self-energy generated by a method able to treat large weakly correlated systems approximately. As an example, we present the embedding of an exact diagonalization self-energy into a self-energy generated from self-consistent second-order perturbation theory. Using a quantum impurity model, generated from a cluster dynamical mean field approximation to the two-dimensional Hubbard model, as a benchmark, we illustrate that our method allows us to obtain accurate results at a fraction of the cost of typical Monte Carlo calculations. We test the method in multiple regimes of interaction strengths and dopings of the model. The general embedding framework we present avoids difficulties such as double counting corrections, frequency-dependent interactions, or vertex functions. As it is solely formulated at the level of the single-particle Green's function, it provides a promising route for the simulation of realistic materials that are currently difficult to study with other methods.

  15. Accuracy of an Electronic Apex Locator for Working Length Determination in Primary Anterior Teeth

    Directory of Open Access Journals (Sweden)

    Zahra Bahrololoomi

    2015-10-01

    Full Text Available Objectives: Correct determination of working length is an important step for suc- cess of endodontic therapy. Conventional radiography has limitations in providing the accurate location of apical foramen. For this reason, electronic apex locators (EALs were developed to shorten the treatment time and decrease the radiation dose. The aim of this study was to evaluate the accuracy of Root ZX EAL for work- ing length determination in primary anterior teeth.Materials and Methods: In this in-vitro study, 50 extracted primary anterior teeth with root resorption were selected with no obstructed canals or history of previous root canal therapy. Working lengths were measured by direct observation of actual length (AL, radiography and Root ZX EAL. A variation of ±0.5 mm from the AL was considered acceptable. The results were analyzed statistically using paired t test and interclass correlation coefficient (ICC at 0.05 level of significance.Results: Considering an acceptable 0.5 mm margin from AL (direct measurement, the accuracy of Root ZX EAL and radiography was found to be 86% and 76%, respectively. Absolute value of error from AL was significantly lower for ZX com- pared to radiography (P˂0.001. Interclass correlation comparing both radiography and Root ZX with AL showed strong correlations.Conclusion: Root ZX EAL can be used as a reliable tool for obtaining root canal length in primary anterior teeth with resorption.

  16. Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach

    KAUST Repository

    Schwingenschlögl, Udo

    2009-12-01

    Motivated by a RIXS study of Wakimoto, et al.(Phys. Rev. Lett., 102 (2009) 157001) we use density functional theory to analyze the magnetic order in the nickelate La5/3Sr1/3NiO4 and the details of its crystal and electronic structure. We compare the generalized gradient approximation to the hybrid functional approach of exact exchange for correlated electrons (EECE). In contrast to the former, the latter reproduces the insulating state of the compound and the midgap states. The EECE approach, in general, appears to be appropriate for describing stripe phases in systems with orbital degrees of freedom. Copyright © EPLA, 2009.

  17. Correlated electron dynamics and memory in time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Thiele, Mark

    2009-07-28

    Time-dependent density functional theory (TDDFT) is an exact reformulation of the time-dependent many-electron Schroedinger equation, where the problem of many interacting electrons is mapped onto the Kohn-Sham system of noninteracting particles which reproduces the exact electronic density. In the Kohn-Sham system all non-classical many-body effects are incorporated in the exchange-correlation potential which is in general unknown and needs to be approximated. It is the goal of this thesis to investigate the connection between memory effects and correlated electron dynamics in strong and weak fields. To this end one-dimensional two-electron singlet systems are studied. At the same time these systems include the onedimensional helium atom model, which is an established system to investigate the crucial effects of correlated electron dynamics in external fields. The studies presented in this thesis show that memory effects are negligible for typical strong field processes. Here the approximation of the spatial nonlocality is of primary importance. For the photoabsorption spectra on the other hand the neglect of memory effects leads to qualitative and quantitative errors, which are shown to be connected to transitions of double excitation character. To develop a better understanding of the conditions under which memory effects become important quantum fluid dynamics has been found to be especially suitable. It represents a further exact reformulation of the quantum mechanic many-body problem which is based on hydrodynamic quantities such as density and velocity. Memory effects are shown to be important whenever the velocity field develops strong gradients and dissipative effects contribute. (orig.)

  18. Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method

    Directory of Open Access Journals (Sweden)

    E Ghasemikhah

    2012-03-01

    Full Text Available This study investigated the electronic properties of antiferromagnetic UBi2 metal by using ab initio calculations based on the density functional theory (DFT, employing the augmented plane waves plus local orbital method. We used the exact exchange for correlated electrons (EECE method to calculate the exchange-correlation energy under a variety of hybrid functionals. Electric field gradients (EFGs at the uranium site in UBi2 compound were calculated and compared with the experiment. The EFGs were predicted experimentally at the U site to be very small in this compound. The EFG calculated by the EECE functional are in agreement with the experiment. The densities of states (DOSs show that 5f U orbital is hybrided with the other orbitals. The plotted Fermi surfaces show that there are two kinds of charges on Fermi surface of this compound.

  19. Correlation between metabolic reduction rates and electron affinity of nitroheterocycles

    Energy Technology Data Exchange (ETDEWEB)

    Olive, P.L.

    1979-11-01

    Nitroheterocyclic compounds can selectively sensitize hypoxic (tumor) cells to radiation damage in vitro. However, results in vivo have generally been less optimistic, inasmuch as metabolic reduction of these drugs not only limits effective lifetime but also produces metabolic intermediates with marked cytotoxic and carcinogenic activity. With three reducing systems in vitro, E. coli B/r, mouse L-929 cells, and mouse liver microsomes, the rate of nitroreduction of several nitroheterocycles was found to be proportional to their electron affinity. Since nitroreduction has previously been correlated with subsequent cytotoxicity, DNA damage, and mutagenicity, the present results suggest that improvements in the therapeutic efficacy of nitroheterocycles (i.e., sensitization without toxicity and carcinogenicity) will be dependent on development of drugs with more appropriate pharmacological properties.

  20. Correlated electron-hole plasma in organometal perovskites

    Science.gov (United States)

    Saba, Michele; Cadelano, Michele; Marongiu, Daniela; Chen, Feipeng; Sarritzu, Valerio; Sestu, Nicola; Figus, Cristiana; Aresti, Mauro; Piras, Roberto; Geddo Lehmann, Alessandra; Cannas, Carla; Musinu, Anna; Quochi, Francesco; Mura, Andrea; Bongiovanni, Giovanni

    2014-09-01

    Organic-inorganic perovskites are a class of solution-processed semiconductors holding promise for the realization of low-cost efficient solar cells and on-chip lasers. Despite the recent attention they have attracted, fundamental aspects of the photophysics underlying device operation still remain elusive. Here we use photoluminescence and transmission spectroscopy to show that photoexcitations give rise to a conducting plasma of unbound but Coulomb-correlated electron-hole pairs at all excitations of interest for light-energy conversion and stimulated optical amplification. The conductive nature of the photoexcited plasma has crucial consequences for perovskite-based devices: in solar cells, it ensures efficient charge separation and ambipolar transport while, concerning lasing, it provides a low threshold for light amplification and justifies a favourable outlook for the demonstration of an electrically driven laser. We find a significant trap density, whose cross-section for carrier capture is however low, yielding a minor impact on device performance.

  1. Correlating the motion of electrons and nuclei with two-dimensional electronic-vibrational spectroscopy.

    Science.gov (United States)

    Oliver, Thomas A A; Lewis, Nicholas H C; Fleming, Graham R

    2014-07-15

    Multidimensional nonlinear spectroscopy, in the electronic and vibrational regimes, has reached maturity. To date, no experimental technique has combined the advantages of 2D electronic spectroscopy and 2D infrared spectroscopy, monitoring the evolution of the electronic and nuclear degrees of freedom simultaneously. The interplay and coupling between the electronic state and vibrational manifold is fundamental to understanding ensuing nonradiative pathways, especially those that involve conical intersections. We have developed a new experimental technique that is capable of correlating the electronic and vibrational degrees of freedom: 2D electronic-vibrational spectroscopy (2D-EV). We apply this new technique to the study of the 4-(di-cyanomethylene)-2-methyl-6-p-(dimethylamino)styryl-4H-pyran (DCM) laser dye in deuterated dimethyl sulfoxide and its excited state relaxation pathways. From 2D-EV spectra, we elucidate a ballistic mechanism on the excited state potential energy surface whereby molecules are almost instantaneously projected uphill in energy toward a transition state between locally excited and charge-transfer states, as evidenced by a rapid blue shift on the electronic axis of our 2D-EV spectra. The change in minimum energy structure in this excited state nonradiative crossing is evident as the central frequency of a specific vibrational mode changes on a many-picoseconds timescale. The underlying electronic dynamics, which occur on the hundreds of femtoseconds timescale, drive the far slower ensuing nuclear motions on the excited state potential surface, and serve as a excellent illustration for the unprecedented detail that 2D-EV will afford to photochemical reaction dynamics.

  2. Signals of strong electronic correlation in ion scattering processes

    Science.gov (United States)

    Bonetto, F.; Gonzalez, C.; Goldberg, E. C.

    2016-05-01

    Previous measurements of neutral atom fractions for S r+ scattered by gold polycrystalline surfaces show a singular dependence with the target temperature. There is still not a theoretical model that can properly describe the magnitude and the temperature dependence of the neutralization probabilities found. Here, we applied a first-principles quantum-mechanical theoretical formalism to describe the time-dependent scattering process. Three different electronic correlation approaches consistent with the system analyzed are used: (i) the spinless approach, where two charge channels are considered (S r0 and S r+ ) and the spin degeneration is neglected; (ii) the infinite-U approach, with the same charge channels (S r0 and S r+ ) but considering the spin degeneration; and (iii) the finite-U approach, where the first ionization and second ionization energy levels are considered very, but finitely, separated. Neutral fraction magnitudes and temperature dependence are better described by the finite-U approach, indicating that e -correlation plays a significant role in charge-transfer processes. However, none of them is able to explain the nonmonotonous temperature dependence experimentally obtained. Here, we suggest that small changes in the surface work function introduced by the target heating, and possibly not detected by experimental standard methods, could be responsible for that singular behavior. Additionally, we apply the same theoretical model using the infinite-U approximation for the Mg-Au system, obtaining an excellent description of the experimental neutral fractions measured.

  3. PREFACE: International Conference on Strongly Correlated Electron Systems (SCES 2011)

    Science.gov (United States)

    Littlewood, P. B.; Lonzarich, G. G.; Saxena, S. S.; Sutherland, M. L.; Sebastian, S. E.; Artacho, E.; Grosche, F. M.; Hadzibabic, Z.

    2012-11-01

    The Strongly Correlated Electron Systems Conference (SCES) 2011, was held from 29 August-3 September 2011, in Cambridge, UK. SCES'2011 was dedicated to 100 years of superconductivity and covered a range of topics in the area of strongly correlated systems. The correlated electronic and magnetic materials featured include f-electron based heavy fermion intermetallics and d-electron based transition metal compounds. The meeting welcomed to Cambridge 657 participants from 23 countries, who presented 127 talks (including 16 plenary, 57 invited, and 54 contributed) and 736 posters in 40 sessions over five full days of meetings. This proceedings volume contains papers reporting on the science presented at the meeting. This work deepens our understanding of the rich physical phenomena that arise from correlation effects. Strongly correlated systems are known for their remarkable array of emergent phenomena: the traditional subjects of superconductivity, magnetism and metal-insulator transitions have been joined by non-Fermi liquid phenomena, topologically protected quantum states, atomic and photonic gases, and quantum phase transitions. These are some of the most challenging and interesting phenomena in science. As well as the science driver, there is underlying interest in energy-dense materials, which make use of 'small' electrons packed to the highest possible density. These are by definition 'strongly correlated'. For example: good photovoltaics must be efficient optical absorbers, which means that photons will generate tightly bound electron-hole pairs (excitons) that must then be ionised at a heterointerface and transported to contacts; efficient solid state refrigeration depends on substantial entropy changes in a unit cell, with large local electrical or magnetic moments; efficient lighting is in a real sense the inverse of photovoltaics; the limit of an efficient battery is a supercapacitor employing mixed valent ions; fuel cells and solar to fuel conversion

  4. Ionization of pyridine: Interplay of orbital relaxation and electron correlation

    Science.gov (United States)

    Trofimov, A. B.; Holland, D. M. P.; Powis, I.; Menzies, R. C.; Potts, A. W.; Karlsson, L.; Gromov, E. V.; Badsyuk, I. L.; Schirmer, J.

    2017-06-01

    The valence shell ionization spectrum of pyridine was studied using the third-order algebraic-diagrammatic construction approximation scheme for the one-particle Green's function and the outer-valence Green's function method. The results were used to interpret angle resolved photoelectron spectra recorded with synchrotron radiation in the photon energy range of 17-120 eV. The lowest four states of the pyridine radical cation, namely, 2A2(1 a2 -1), 2A1(7 a1 -1), 2B1(2 b1 -1), and 2B2(5 b2 -1), were studied in detail using various high-level electronic structure calculation methods. The vertical ionization energies were established using the equation-of-motion coupled-cluster approach with single, double, and triple excitations (EOM-IP-CCSDT) and the complete basis set extrapolation technique. Further interpretation of the electronic structure results was accomplished using Dyson orbitals, electron density difference plots, and a second-order perturbation theory treatment for the relaxation energy. Strong orbital relaxation and electron correlation effects were shown to accompany ionization of the 7a1 orbital, which formally represents the nonbonding σ-type nitrogen lone-pair (nσ) orbital. The theoretical work establishes the important roles of the π-system (π-π* excitations) in the screening of the nσ-hole and of the relaxation of the molecular orbitals in the formation of the 7a1(nσ)-1 state. Equilibrium geometric parameters were computed using the MP2 (second-order Møller-Plesset perturbation theory) and CCSD methods, and the harmonic vibrational frequencies were obtained at the MP2 level of theory for the lowest three cation states. The results were used to estimate the adiabatic 0-0 ionization energies, which were then compared to the available experimental and theoretical data. Photoelectron anisotropy parameters and photoionization partial cross sections, derived from the experimental spectra, were compared to predictions obtained with the continuum

  5. Correlative super-resolution fluorescence and electron microscopy of the nuclear pore complex with molecular resolution.

    Science.gov (United States)

    Löschberger, Anna; Franke, Christian; Krohne, Georg; van de Linde, Sebastian; Sauer, Markus

    2014-10-15

    Here, we combine super-resolution fluorescence localization microscopy with scanning electron microscopy to map the position of proteins of nuclear pore complexes in isolated Xenopus laevis oocyte nuclear envelopes with molecular resolution in both imaging modes. We use the periodic molecular structure of the nuclear pore complex to superimpose direct stochastic optical reconstruction microscopy images with a precision of <20 nm on electron micrographs. The correlative images demonstrate quantitative molecular labeling and localization of nuclear pore complex proteins by standard immunocytochemistry with primary and secondary antibodies and reveal that the nuclear pore complex is composed of eight gp210 (also known as NUP210) protein homodimers. In addition, we find subpopulations of nuclear pore complexes with ninefold symmetry, which are found occasionally among the more typical eightfold symmetrical structures.

  6. Studies of electron correlation in the photoionization process

    Energy Technology Data Exchange (ETDEWEB)

    Rosenberg, Richard Allen [Univ. of California, Berkeley, CA (United States)

    1979-03-01

    Electron correlation is a result of the interaction of two or more electrons confined in a region of space, and may conveniently be treated under the formalism of configuration interaction (CI). Photoionization provides a rather direct experimental method for studying configuration interaction. The types of CI involved in the photoionization process can be divided into three categories: initial state configuration interaction (ISCI), final ionic state configuration interaction (FISCI), and continuum state configuration interaction (CSCI). This thesis deals with experimental studies which reveal how the various types of CI may become manifested in photoionization. The experimental methods utilized in this work are photoelectron spectroscopy (PES), electron impact spectroscopy (EIS), and time-resolved fluorescence spectroscopy. The EIS was carried out following the discovery that the UV lamp on a Perkin-Elmer photoelectron spectrometer could be utilized as a source of low energy electrons. The time-resolved fluorescence work utilized both the tunability and the time structure of the radiation available at the Stanford Synchrotron Radiation Laboratory (SSRL). A commercial photoelectron spectrometer equipped with a conventional UV lamp (Hei, Nei) was employed for some of the PES studies, and a novel time-of-flight photoelectron spectrometer was developed for the PES work performed using synchrotron radiation. The PES of Ba, Sm, Eu, and Yb was studied using both Hei (22.22 eV) and Nei (16.85 eV) radiation. Satellite structure observed in these spectra using Nei (and for Yb, Hei also) radiation could be satisfactorily explained by ISCI alone. The Hei spectra of Sm, Eu, and, in particular, Ba showed dramatic changes in the satellite population which could only be explained by a new mechanism, autoionization, which is a special form of CSCI. The detailed nature of this mechanism was explored in Ba using synchrotron radiation. It was found that the autoionizing level decays

  7. Computational studies of model disordered and strongly correlated electronic systems

    Science.gov (United States)

    Johri, Sonika

    The theory of non-interacting electrons in perfect crystals was completed soon after the advent of quantum mechanics. Though capable of describing electron behaviour in most simple solid state physics systems, this approach falls woefully short of describing condensed matter systems of interest today, and designing the quantum devices of the future. The reason is that nature is never free of disorder, and emergent properties arising from interactions can be clearly seen in the pure, low-dimensional materials that can be engineered today. In this thesis, I address some salient problems in disordered and correlated electronic systems using modern numerical techniques like sparse matrix diagonalization, density matrix renormalization group (DMRG), and large disorder renormalization group (LDRG) methods. The pioneering work of P. W. Anderson, in 1958, led to an understanding of how an electron can stop diffusing and become localized in a region of space when a crystal is sufficiently disordered. Thus disorder can lead to metal-insulator transitions, for instance, in doped semiconductors. Theoretical research on the Anderson disorder model since then has mostly focused on the localization-delocalization phase transition. The localized phase in itself was not thought to exhibit any interesting physics. Our work has uncovered a new singularity in the disorder-averaged inverse participation ratio of wavefunctions within the localized phase, arising from resonant states. The effects of system size, dimension and disorder distribution on the singularity have been studied. A novel wavefunction-based LDRG technique has been designed for the Anderson model which captures the singular behaviour. While localization is well established for a single electron in a disordered potential, the situation is less clear in the case of many interacting particles. Most studies of a many-body localized phase are restricted to a system which is isolated from its environment. Such a condition

  8. Two contributions to the ratio of the mean secondary electron generation of backscattered electrons to primary electrons at high electron energy

    Science.gov (United States)

    Xie, Ai-Gen; Zhang, Chen-Yi; Zhong, Kun

    2014-02-01

    Based on the main physical processes of secondary electron emission, experimental results and the characteristics of backscattered electrons (BE), the formula was derived for describing the ratio (βangle) of the number of secondary electrons excited by the larger average angle of emission BE to the number of secondary electrons excited by the primary electrons of normal incidence. This ratio was compared to the similar ratio β obtained in the case of high energy primary electrons. According to the derived formula for βangle and the two reasons why β > 1, the formula describing the ratio βenergy of β to βangle, reflecting the effect that the mean energy of the BE WAVp0 is smaller than the energy of the primary electrons at the surface, was derived. βangle and βenergy computed using the experimental results and the deduced formulae for βangle and βenergy were analyzed. It is concluded that βangle is not dependent on atomic number z, and that βenergy decreases slowly with z. On the basis of the two reasons why β > 1, the definitions of β and βenergy and the number of secondary electrons released per primary electron, the formula for βE-energy (the estimated βenergy) was deduced. The βE-energy computed using WAVp0, energy exponent and the formula for βE-energy is in a good agreement with βenergy computed using the experimental results and the deduced formula for βenergy. Finally, it is concluded that the deduced formulae for βangle and βenergy can be used to estimate βangle and βenergy, and that the factor that WAVp0 increases slowly with atomic number z leads to the results that βenergy decreases slowly with z and β decreases slowly with z.

  9. Advanced cluster methods for correlated-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, Andre

    2015-04-27

    In this thesis, quantum cluster methods are used to calculate electronic properties of correlated-electron systems. A special focus lies in the determination of the ground state properties of a 3/4 filled triangular lattice within the one-band Hubbard model. At this filling, the electronic density of states exhibits a so-called van Hove singularity and the Fermi surface becomes perfectly nested, causing an instability towards a variety of spin-density-wave (SDW) and superconducting states. While chiral d+id-wave superconductivity has been proposed as the ground state in the weak coupling limit, the situation towards strong interactions is unclear. Additionally, quantum cluster methods are used here to investigate the interplay of Coulomb interactions and symmetry-breaking mechanisms within the nematic phase of iron-pnictide superconductors. The transition from a tetragonal to an orthorhombic phase is accompanied by a significant change in electronic properties, while long-range magnetic order is not established yet. The driving force of this transition may not only be phonons but also magnetic or orbital fluctuations. The signatures of these scenarios are studied with quantum cluster methods to identify the most important effects. Here, cluster perturbation theory (CPT) and its variational extention, the variational cluster approach (VCA) are used to treat the respective systems on a level beyond mean-field theory. Short-range correlations are incorporated numerically exactly by exact diagonalization (ED). In the VCA, long-range interactions are included by variational optimization of a fictitious symmetry-breaking field based on a self-energy functional approach. Due to limitations of ED, cluster sizes are limited to a small number of degrees of freedom. For the 3/4 filled triangular lattice, the VCA is performed for different cluster symmetries. A strong symmetry dependence and finite-size effects make a comparison of the results from different clusters difficult

  10. Structure-function correlations using scanning laser polarimetry in primary angle-closure glaucoma and primary open-angle glaucoma.

    Science.gov (United States)

    Lee, Pei-Jung; Liu, Catherine Jui-Ling; Wojciechowski, Robert; Bailey-Wilson, Joan E; Cheng, Ching-Yu

    2010-05-01

    To assess the correlations between retinal nerve fiber layer (RNFL) thickness measured with scanning laser polarimetry and visual field (VF) sensitivity in primary open-angle glaucoma (POAG) and primary angle-closure glaucoma (PACG). Prospective, comparative, observational cases series. Fifty patients with POAG and 56 patients with PACG were examined using scanning laser polarimetry with variable corneal compensation (GDx VCC; Laser Diagnostic Technologies, Inc.) and Humphrey VF analyzer (Carl Zeiss Meditec, Inc.) between August 2005 and July 2006 at Taipei Veterans General Hospital. Correlations between RNFL thickness and VF sensitivity, expressed as mean sensitivity in both decibel and 1/Lambert scales, were estimated by the Spearman rank correlation coefficient (r(s)) and multivariate median regression models (pseudo R(2)). The correlations were determined globally and for 6 RNFL sectors and their corresponding VF regions. The correlation between RNFL thickness and mean sensitivity (in decibels) was weaker in the PACG group (r(s) = 0.38; P = .004; pseudo R(2) = 0.17) than in the POAG group (r(s) = 0.51; P polarimetry. Compared with eyes with POAG, fewer RNFL sectors have significant structure-function correlations in eyes with PACG. Copyright 2010 Elsevier Inc. All rights reserved.

  11. Structure-Function Correlations using Scanning Laser Polarimetry in Primary Angle-Closure Glaucoma and Primary Open Angle Glaucoma

    Science.gov (United States)

    Lee, Pei-Jung; Liu, Catherine Jui-Ling.; Wojciechowski, Robert; Bailey-Wilson, Joan E.; Cheng, Ching-Yu

    2010-01-01

    Purpose To assess the correlations between retinal nerve fiber layer (RNFL) thickness measured with scanning laser polarimetry (SLP) and visual field (VF) sensitivity in primary open angle glaucoma (POAG) and primary angle-closure glaucoma (PACG). Design Prospective, comparative, observational cases series Methods Fifty patients with POAG and 56 with PACG were examined using SLP with variable corneal compensation (GDx VCC) and Humphrey VF analyzer between August 2005 and July 2006 at Taipei Veterans General Hospital. Correlations between RNFL thickness and VF sensitivity, expressed as mean sensitivity (MS) in both decibel (dB) and 1/Lambert (L) scales, were estimated by Spearman's rank correlation coefficient (rs) and multivariate median regression models (pseudo R2). The correlations were determined globally and for six RNFL sectors and their corresponding VF regions. Results The correlation between RNFL thickness and MS (in dB) was weaker in the PACG group (rs = 0.38, P = 0.004, pseudo R2 = 0.17) than in the POAG group (rs = 0.51, P <0.001, pseudo R2 = 0.31), but the difference in the magnitude of correlation was not significant (P = 0.42).With Bonferroni correction, the structure-function correlation was significant in the superotemporal (rs = 0.62), superonasal (rs = 0.56), inferonasal (rs = 0.53), and inferotemporal (rs = 0.50) sectors in the POAG group (all P <0.001), while it was significant only in the superotemporal (rs = 0.53) and inferotemporal (rs = 0.48) sectors in the PACG group (both P <0.001). The results were similar when MS was expressed as 1/L scale. Conclusions Both POAG and PACG eyes had moderate structure-function correlations using SLP. Compared to eyes with POAG, fewer RNFL sectors have significant structure-function correlations in eyes with PACG. PMID:20202618

  12. Tensor correlations in nuclei and exlusive electron scattering

    CERN Document Server

    Ryckebusch, J; Van Nespen, W; Debruyne, D

    2000-01-01

    The effect of tensor nucleon-nucleon correlations upon exclusive and semi-exclusive electronuclear reactions is studied. Differential cross sections for the semi-exclusive ^{16}O(e,e'p) and exclusive ^{16}O(e,e'pn) processes are computed by explicitly evaluating the dynamical electromagnetic coupling to a tensor correlated nucleon pair. In both reaction channels the tensor correlations contribute in a very substantial way. Tensor correlations are found to generate more electronuclear strength than central Jastrow correlations do.

  13. Valence electron theory of graphite spheroidizing in primary crystallization

    Institute of Scientific and Technical Information of China (English)

    刘志林; 孙振国; 李志林

    1995-01-01

    Bond-length-difference (BLD) analysis results show that austenrte and cementite containing Mg, Zr. S have very different valence electron structures from Fe -C austenite and cementite. We find that this difference is the tie of absorption hypothesis, surface tension hypothesis, undercooling hypothesis in graphite spheroidizing theory. By using "the model of valence electron theory of drag-like effect" in our previous paper in crystallization theory, the spheroidizing effect of Mg and Zr and the anti-spheroidizing effect of S can be explained with the valence electron structure data of phases. Therefore, electron theory of graphite spheroidizing can be advanced.

  14. Correlation function and electronic spectral line broadening in relativistic plasmas

    Directory of Open Access Journals (Sweden)

    Douis S.

    2013-01-01

    Full Text Available The electrons dynamics and the time autocorrelation function Cee(t for the total electric microfield of the electrons on positive charge impurity embedded in a plasma are considered when the relativistic dynamic of the electrons is taken into account. We have, at first, built the effective potential governing the electrons dynamics. This potential obeys a nonlinear integral equation that we have solved numerically. Regarding the electron broadening of the line in plasma, we have found that when the plasma parameters change, the amplitude of the collision operator changes in the same way as the time integral of Cee(t. The electron-impurity interaction is taken at first time as screened Deutsh interaction and at the second time as Kelbg interaction. Comparisons of all interesting quantities are made with respect to the previous interactions as well as between classical and relativistic dynamics of electrons.

  15. Electron localizability indicators ELI and ELIA: the case of highly correlated wavefunctions for the argon atom.

    Science.gov (United States)

    Bezugly, Viktor; Wielgus, Pawel; Wagner, Frank R; Kohout, Miroslav; Grin, Yuri

    2008-06-01

    Electron localizability indicators based on the same-spin electron pair density and the opposite-spin electron pair density are studied for correlated wavefunctions of the argon atom. Different basis sets and reference spaces are used for the multireference configuration interaction method following the complete active space calculations aiming at the understanding of the effect of local electron correlation when approaching the exact wavefunction. The populations of the three atomic shells of Ar atom in real space are calculated for each case.

  16. Quantum Monte Carlo study of the itinerant-localized model of strongly correlated electrons: Spin-spin correlation functions

    OpenAIRE

    Ivantsov, Ilya; Ferraz, Alvaro; Kochetov, Evgenii

    2016-01-01

    We perform quantum Monte Carlo simulations of the itinerant-localized periodic Kondo-Heisenberg model for the underdoped cuprates to calculate the associated spin correlation functions. The strong electron correlations are shown to play a key role in the abrupt destruction of the quasi long-range antiferromagnetic order in the lightly doped regime.

  17. Quantum Monte Carlo study of the itinerant-localized model of strongly correlated electrons: Spin-spin correlation functions

    Science.gov (United States)

    Ivantsov, Ilya; Ferraz, Alvaro; Kochetov, Evgenii

    2016-12-01

    We perform quantum Monte Carlo simulations of the itinerant-localized periodic Kondo-Heisenberg model for the underdoped cuprates to calculate the associated spin correlation functions. The strong electron correlations are shown to play a key role in the abrupt destruction of the quasi-long-range antiferromagnetic order in the lightly doped regime.

  18. Electron correlation and relativity of the 5f electrons in the U-Zr alloy system

    Science.gov (United States)

    Söderlind, P.; Sadigh, B.; Lordi, V.; Landa, A.; Turchi, P. E. A.

    2014-01-01

    We address a recently communicated conception that spin-orbit interaction and strong electron correlations are important for the metal fuel U-Zr system. Here, we show that (i) relativistic effects only marginally correct the uranium metal equation-of-state and (ii) addition of onsite Coulomb repulsion leads to an unphysical magnetic ground state of the body-centered cubic (γ) phase and a grossly overestimated equilibrium volume. Consequently, LSDA + U is deemed unsuitable for describing the electronic structure of the U-Zr system. Recently, Xiong et al. [1] reported on thermodynamic modeling of the U-Zr system motivated by its potential as a nuclear fuel for fast breeder reactors. This work [1] came on the heels of another report by Landa et al. [2] on the same system, but with very different results for the formation enthalpies and ultimate conclusion on the U-Zr phase diagram. The authors [1] argue that their calculated energetics are significantly more accurate than that by Landa et al. [2], and they further attribute the difference to strong electron correlations and the relativistic spin-orbit interaction.In the present letter we show that uranium metal, and thus the U-Zr metal nuclear fuel system, possess weakly correlated electrons that are adequately described within density-functional theory in the generalized gradient approximation, and that addition of onsite Coulomb repulsion using the LSDA + U formalism leads to finite magnetization of the γ phase in contradiction to experiments. Furthermore, we show that spin-orbit interaction is quite weak in uranium metal and that its inclusion will not significantly change the chemical bonding and formation enthalpies.In order to illustrate our arguments, we perform comparative electronic-structure calculations using the full-potential linear augmented plane-wave (FPLAPW) method and the projector augmented plane-wave (PAW) method as implemented in the Wien2K [3] and VASP [4] codes. The Wien2K computations are set

  19. Velocity dispersion of correlated energy spread electron beams in the free electron laser

    Science.gov (United States)

    Campbell, L. T.; Maier, A. R.

    2017-03-01

    The effects of a correlated linear energy/velocity chirp in the electron beam in the free electron laser (FEL), and how to compensate for its effects by using an appropriate taper (or reverse-taper) of the undulator magnetic field, is well known. The theory, as described thus far, ignores velocity dispersion from the chirp in the undulator, taking the limit of a ‘small’ chirp. In the following, the physics of compensating for chirp in the beam is revisited, including the effects of velocity dispersion, or beam compression or decompression, in the undulator. It is found that the limit of negligible velocity dispersion in the undulator is different from that previously identified as the small chirp limit, and is more significant than previously considered. The velocity dispersion requires a taper which is nonlinear to properly compensate for the effects of the detuning, and also results in a varying peak current (end thus a varying gain length) over the length of the undulator. The results may be especially significant for plasma driven FELs and low energy linac driven FEL test facilities.

  20. Correlated double electron capture in slow, highly charged ion-atom collisions

    Energy Technology Data Exchange (ETDEWEB)

    Stolterfoht, N.; Havener, C.C.; Phaneuf, R.A.; Swenson, J.K.; Shafroth, S.M.; Meyer, F.W.

    1986-01-01

    Recent measurements of autoionization electrons produced in slow, highly charged ion-atom collisions are reviewed. Mechanisms for double electron capture into equivalent and nonequivalent configurations are analyzed by comparing the probabilities for the creation of L/sub 1/L/sub 23/X Coster Kronig electrons and L-Auger electrons. It is shown that the production of the Coster-Kronig electrons is due to electron correlation effects whose analysis leads beyond the independent-particle model. The importance of correlation effects on different capture mechanisms is discussed. 28 refs., 6 figs.

  1. Hip arthropathy in a patient with primary hemochromatosis: MR imaging findings with pathologic correlation

    Energy Technology Data Exchange (ETDEWEB)

    Papakonstantinou, Olympia [Veterans Affairs Medical Center, University of California, Department of Radiology, San Diego (United States); University Hospital of Heraklion, Department of Radiology, Heraklion, Crete (Greece); Mohana-Borges, Aurea V.R.; Campell, Loretta; Trudell, Debra; Resnick, Donald [Veterans Affairs Medical Center, University of California, Department of Radiology, San Diego (United States); Haghighi, Parviz [Veterans Affairs Medical Center, University of California, Department of Pathology, San Diego, California (United States)

    2005-03-01

    Arthropathy is a major clinical manifestation in primary hemochromatosis, typically affecting the metacarpophalangeal joints. Hip arthropathy is not uncommon, with radiologic features resembling osteoarthritis or calcium pyrophosphate dihydrate (CPPD) crystal deposition disease. We describe the MR imaging findings of the hip in a patient with severe hip arthropathy and primary hemochromatosis and correlate them with the histopathologic findings. MR imaging showed severe degenerative changes, with large subchondral cysts and subchondral sclerosis in the femoral head and acetabulum. There was conspicuous correlation between MR imaging and pathologic findings of the resected femoral head. However, MR imaging failed to reveal intra-articular iron. (orig.)

  2. Universal correlations of one-dimensional electrons at low density

    OpenAIRE

    Göhmann, F.

    2000-01-01

    We summarize results on the asymptotics of the two-particle Green functions of interacting electrons in one dimension. Below a critical value of the chemical potential the Fermi surface vanishes, and the system can no longer be described as a Luttinger liquid. Instead, the non-relativistic Fermi gas with infinite point-like repulsion becomes the universal model for the long-wavelength, low temperature physics of the one-dimensional electrons. This model, which we call the impenetrable electro...

  3. Electron correlation effects on the d-d excitations in NiO

    NARCIS (Netherlands)

    de Graaf, C; Broer, R.; Nieuwpoort, WC

    1996-01-01

    The partly filled 3d shell in solid transition metal compounds is quite localized on the transition metal ion and gives rise to large electron correlation effects. With the recently developed CASSCF/CASPT2 approach electron correlation effects can be accounted for efficiently. The CASSCF step

  4. Relaxation of a Classical Spin Coupled to a Strongly Correlated Electron System

    Science.gov (United States)

    Sayad, Mohammad; Rausch, Roman; Potthoff, Michael

    2016-09-01

    A classical spin which is antiferromagnetically coupled to a system of strongly correlated conduction electrons is shown to exhibit unconventional real-time dynamics which cannot be described by Gilbert damping. Depending on the strength of the local Coulomb interaction U , the two main electronic dissipation channels, namely transport of excitations via correlated hopping and via excitations of correlation-induced magnetic moments, become active on largely different time scales. We demonstrate that correlations can lead to a strongly suppressed relaxation which so far has been observed in purely electronic systems only and which is governed here by proximity to the divergent magnetic time scale in the infinite-U limit.

  5. Bridging Single- and Multireference Domains for Electron Correlation: Spin-Extended Coupled Electron Pair Approximation.

    Science.gov (United States)

    Tsuchimochi, Takashi; Ten-No, Seiichiro

    2017-04-11

    We propose a size-consistent generalization of the recently developed spin-extended configuration interaction with singles and doubles (ECISD), where a CI wave function is explicitly spin-projected. The size-consistent effect is effectively incorporated by treating quadruples within the formulation of coupled electron pair approximation. As in coupled-cluster theory, quadruple excitations are approximated by a disconnected product of double excitations. Despite its conceptual similarity to the standard single-reference and multireference analogues, such a generalization requires careful derivation, as the spin-projected CI space is nonorthogonal and overcomplete. Although our methods generally yield better results than ECISD, size-consistency is only approximately retained because the action of a symmetry-projection operator is size-inconsistent. In this work, we focus on simple models where exclusion-principle-violating terms, which eliminate undesired contributions to the correlation effects, are either completely neglected or averaged. These models possess an orbital-invariant energy functional that is to be minimized by diagonalizing an energy-shifted effective Hamiltonian within the singles and doubles manifold. This allows for a straightforward generalization of the ECISD analytical gradients needed to determine molecular properties and geometric optimization. Given the multireference nature of the spin-projected Hartree-Fock method, the proposed approaches are expected to handle static correlation, unlike single-reference analogues. We critically assess the performance of our methods using dissociation curves of molecules, singlet-triplet splitting gaps, hyperfine coupling constants, and the chromium dimer. The size-consistency and size-extensivity of the methods are also discussed.

  6. High-energy photoemission spectroscopy for investigating bulk electronic structures of strongly correlated systems

    Energy Technology Data Exchange (ETDEWEB)

    Sekiyama, Akira, E-mail: sekiyama@mp.es.osaka-u.ac.jp [Division of Materials Physics, Graduate School of Engineering Science, Osaka University, Toyonaka 560-8531, Osaka (Japan); SPring-8/RIKEN, Sayo 679-5148, Hyogo (Japan)

    2016-04-15

    Progress of high-energy photoemission spectroscopy for investigating the bulk electronic structures of strongly correlated electron systems is reviewed. High-resolution soft X-ray photoemission has opened the door for revealing the bulk strongly correlated spectral functions overcoming the surface contributions. More bulk-sensitive hard X-ray photoemission spectroscopy (HAXPES) enables us to study the electronic structure with negligible surface contribution. The recent development of the polarization-dependent HAXPES is also described in this short review.

  7. Dihydroazulene Photochromism:Synthesis, Molecular Electronics and Hammett Correlations

    DEFF Research Database (Denmark)

    Broman, Søren Lindbæk

    This thesis describes the development of a versatile synthetic protocol for preparation of a large selection of dihydroazulenes (DHAs) with both electron withdrawing and donating groups. By UV-Vis and NMR spectroscopies and even in a single-molecule junction, their ability to undergo a light-indu...

  8. Correlating electronic and vibrational motions in charge transfer systems

    Energy Technology Data Exchange (ETDEWEB)

    Khalil, Munira [Univ. of Washington, Seattle, WA (United States)

    2014-06-27

    The goal of this research program was to measure coupled electronic and nuclear motions during photoinduced charge transfer processes in transition metal complexes by developing and using novel femtosecond spectroscopies. The scientific highlights and the resulting scientific publications from the DOE supported work are outlined in the technical report.

  9. Velocity Dispersion of Correlated Energy Spread Electron Beams in the Free Electron Laser

    CERN Document Server

    Campbell, L T

    2016-01-01

    The effects of a correlated linear energy/velocity chirp in the electron beam in the FEL, and how to compensate for its effects by using an appropriate taper (or reverse-taper) of the undulator magnetic field, is well known. The theory, as described thus far, ignores velocity dispersion from the chirp in the undulator, taking the limit of a `small' chirp. In the following, the physics of compensating for chirp in the beam is revisited, including the effects of velocity dispersion, or beam compression or decompression, in the undulator. It is found that the limit of negligible velocity dispersion in the undulator is different from that previously identified as the small chirp limit, and is more significant than previously considered. The velocity dispersion requires a taper which is non-linear to properly compensate for the effects of the detuning, and also results in a varying peak current (end thus a varying gain length) over the length of the undulator. The results may be especially significant for plasma d...

  10. Electron-phonon interaction dressed by electronic correlations near charge ordering. Possible implications for cobaltates

    Energy Technology Data Exchange (ETDEWEB)

    Foussats, A [Facultad de Ciencias Exactas, Ingenieria y Agrimensura and Instituto de Fisica Rosario (UNR-CONICET), Avenida Pellegrini 250-2000 Rosario (Argentina); Greco, A [Facultad de Ciencias Exactas, Ingenieria y Agrimensura and Instituto de Fisica Rosario (UNR-CONICET), Avenida Pellegrini 250-2000 Rosario (Argentina); Bejas, M [Facultad de Ciencias Exactas, Ingenieria y Agrimensura and Instituto de Fisica Rosario (UNR-CONICET), Avenida Pellegrini 250-2000 Rosario (Argentina); Muramatsu, A [Institut fuer Theoretische Physik III, Universitaet Stuttgart, Pfaffenwaldring 57, D-70550 Stuttgart (Germany)

    2006-12-20

    We consider possible routes to superconductivity on the basis of the t-J-V model plus phonons on the triangular lattice. We studied the stability conditions for the homogeneous Fermi liquid (HFL) phase against different broken symmetry phases. Besides the {radical}3 x{radical}3 CDW phase, triggered by the nearest-neighbour Coulomb interaction V, we have found that the HFL is unstable, at very low doping, against a bond-ordered phase due to J. We also discuss the occurrence of phase separation at low doping and V. The interplay between the electron-phonon interaction and correlations near the {radical}3 x{radical}3 CDW leads to superconductivity in the unconventional next-nearest-neighbour f-wave (NNN-f) channel with a dome shape for T{sub c} around x{approx}0.35, and with values of a few kelvin. Near the bond-ordered phase at low doping we found tendencies to superconductivity with d-wave symmetry for finite J and x<0.15. Possible implications for cobaltates are discussed.

  11. Strongly correlated electron materials. I. Theory of the quasiparticle structure

    Energy Technology Data Exchange (ETDEWEB)

    Lopez-Aguilar, F.; Costa-Quintana, J.; Puig-Puig, L. (Departamento de Fisica, Grupo de Electromagnetismo, Universidad Autonoma de Barcelona, Bellaterra, E-08193 Barcelona (Spain))

    1993-07-01

    In this paper we give a method for analyzing the renormalized electronic structure of the Hubbard systems. The first step is the determination of effective interactions from the random-phase approximation (RPA) and from an extended RPA (ERPA) that introduces vertex effects within the bubble polarization. The second step is the determination of the density of states deduced from the spectral functions. Its analysis leads us to conclude that these systems can exhibit three types of resonances in their electronic structures: the lower-, middle-, and upper-energy resonances. Furthermore, we analyze the conditions for which there is only one type of resonance and the causes that lead to the disappearance of the heavy-fermion state. We finally introduce the RPA and ERPA effective interactions within the strong-coupling theory and we give the conditions for obtaining coupling and superconductivity.

  12. Dihydroazulene Photochromism:Synthesis, Molecular Electronics and Hammett Correlations

    DEFF Research Database (Denmark)

    Broman, Søren Lindbæk

    This thesis describes the development of a versatile synthetic protocol for preparation of a large selection of dihydroazulenes (DHAs) with both electron withdrawing and donating groups. By UV-Vis and NMR spectroscopies and even in a single-molecule junction, their ability to undergo a light...... will be discussed in detail. The second chapter describes the design and synthesis of DHA/VHFs intended for use in molecular electronics and their solution and single-molecule junction switching properties. By the expansion of the recently reported procedure for functionalization of this system by Suzuki cross...... of back-reaction was increased with close to a factor of 2 which is only the statistical improvement of having two possible sites for back-reaction as supposed to just one. The fifth chapter describes, in short, my contributions to an additional seven papers published. Figure 1. Structure of proposed...

  13. Electron correlation effects in the presence of non-symmetry dictated nodes

    Indian Academy of Sciences (India)

    P Singha Deo

    2002-02-01

    We numerically study the effect of non-symmetry dictated nodes (NSDN) on electron correlation effects for spinless electrons. We find that repulsive interaction between electrons can enhance the overlap between nearest neighbors in the tight binding Hamiltonian, in the presence of NSDN. Normally, in the absence of NSDN, attractive interaction between electrons give such an effect and repulsive interaction gives the opposite effect.

  14. Influence of lattice vibrations on the field driven electronic transport in chains with correlated disorder

    Science.gov (United States)

    da Silva, L. D.; Sales, M. O.; Ranciaro Neto, A.; Lyra, M. L.; de Moura, F. A. B. F.

    2016-12-01

    We investigate electronic transport in a one-dimensional model with four different types of atoms and long-ranged correlated disorder. The latter was attained by choosing an adequate distribution of on-site energies. The wave-packet dynamics is followed by taking into account effects due to a static electric field and electron-phonon coupling. In the absence of electron-phonon coupling, the competition between correlated disorder and the static electric field promotes the occurrence of wave-packet oscillations in the regime of strong correlations. When the electron-lattice coupling is switched on, phonon scattering degrades the Bloch oscillations. For weak electron-phonon couplings, a coherent oscillatory-like dynamics of the wave-packet centroid persists for short periods of time. For strong couplings the wave-packet acquires a diffusive-like displacement and spreading. A slower sub-diffusive spreading takes place in the regime of weak correlations.

  15. Dynamical Mean-Field Theory of Electronic Correlations in Models and Materials

    Science.gov (United States)

    Vollhardt, Dieter

    2010-11-01

    The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic correlations can have a very strong influence on the properties of materials. For example, they may turn a metal into an insulator (Mott-Hubbard metal-insulator transition). In these lecture notes I (i) introduce basic notions of the physics of correlated electronic systems, (ii) discuss the construction of mean-field theories by taking the limit of high lattice dimensions, (iii) explain the simplifications of the many-body perturbation theory in this limit which provide the basis for the formulation of a comprehensive mean-field theory for correlated fermions, the dynamical mean-field theory (DMFT), (v) derive the DMFT self-consistency equations, and (vi) apply the DMFT to investigate electronic correlations in models and materials.

  16. Role of protein fluctuation correlations in electron transfer in photosynthetic complexes.

    Science.gov (United States)

    Nesterov, Alexander I; Berman, Gennady P

    2015-04-01

    We consider the dependence of the electron transfer in photosynthetic complexes on correlation properties of random fluctuations of the protein environment. The electron subsystem is modeled by a finite network of connected electron (exciton) sites. The fluctuations of the protein environment are modeled by random telegraph processes, which act either collectively (correlated) or independently (uncorrelated) on the electron sites. We derived an exact closed system of first-order linear differential equations with constant coefficients, for the average density matrix elements and for their first moments. Under some conditions, we obtained analytic expressions for the electron transfer rates and found the range of parameters for their applicability by comparing with the exact numerical simulations. We also compared the correlated and uncorrelated regimes and demonstrated numerically that the uncorrelated fluctuations of the protein environment can, under some conditions, either increase or decrease the electron transfer rates.

  17. The Role of Protein Fluctuation Correlations in Electron Transfer in Photosynthetic Complexes

    CERN Document Server

    Nesterov, Alexander I

    2014-01-01

    We consider the dependence of the electron transfer in photosynthetic complexes on correlation properties of random fluctuations of the protein environment. The electron subsystem is modeled by a finite network of connected electron (exciton) sites. The fluctuations of the protein environment are modeled by random telegraph processes, which act either collectively (correlated) or independently (uncorrelated) on the electron sites. We derived an exact closed system of first-order linear differential equations with constant coefficients, for the average density matrix elements and for their first moments. Under some conditions, we obtain analytic expressions for the electron transfer rates. We compare the correlated and uncorrelated regimes, and demonstrated numerically that the uncorrelated fluctuations of the protein environment can, under some conditions, either increase or decrease the electron transfer rates.

  18. Strongly correlated f-electron systems: A PES study

    Energy Technology Data Exchange (ETDEWEB)

    Arko, A.J.; Joyce, J.J.; Sarrao, J.; Thompson, J.D.; Morales, L. [Los Alamos National Lab., NM (United States); Fisk, Z. [Florida State Univ., Tallahassee, FL (United States); Henkie, Z.; Cichorek, T. [Trzebiatowski Inst., Wroclaw (Poland)

    1998-12-31

    The term heavy fermions refers to materials (thus far only compounds with elements having an unfilled 4f or 5f shells) whose large specific heat {gamma}-values suggest that the conduction electrons at low temperatures have a very heavy effective mass. Magnetic susceptibility measurements, {chi}, generally yield a Curie-Weiss behavior at high temperatures with a well developed moment, which would be consistent with localized behavior of the f-electrons. Thus, the f-electrons appear to behave as non-interacting single impurities at elevated temperature. Below a characteristic Kondo temperature, T{sub K}, the susceptibility levels off or even decreases. This is interpreted as a compensation of the f-moment by the ligand conduction electrons that are believed to align anti-parallel to form a singlet state and has led to the widespread use of the Anderson Impurity Hamiltonian and the Single Impurity Model (SIM). Weak hybridization with these conduction electrons yields a narrow, highly temperature dependent, DOS at the Fermi energy, often referred to as the Kondo resonance (KR). At still lower temperatures it is generally agreed that in stoichiometric compounds a lattice of these singlet states finally results in extremely narrow bands at the Fermi energy, whose bandwidth is of the order k{sub B}T{sub K}. Clearly coherent bands cannot form above T{sub K} owing to the narrow width. A model for periodic Kondo systems will inevitably have to include the lattice. Preliminary PAM calculations indicate that this inclusion yields results differing qualitatively, rather than just quantitatively, from the SIM predictions. The photoemission data on single crystal heavy fermions are consistent with the following PAM predictions: (1) the temperature dependence of the KR is much slower than expected from the SIM; indeed, it is primarily7 due to broadening and Fermi function truncation; (2) the spectral weight of the KR relative to the localized 4f feature (not discussed here) is

  19. A comparative evaluation of electronic and radiographic determination of root canal length in primary teeth: An in vitro study

    Directory of Open Access Journals (Sweden)

    Iyer Satishkumar Krishnan

    2012-01-01

    Full Text Available Aims: The purpose of this in vitro study was to compare the root canal length determination by Electronic apex locator (EAL (Raypex 5 and conventional radiography, and then compare them with the actual measurements obtained by direct visualization. Settings and Design: This study was conducted at the Department of Pedodontics and Preventive Dentistry, Government Dental College, Thiruvananthapuram, Kerala, India. Subjects and Methods: One hundred single rooted primary teeth extracted due to extensive caries, trauma, serial extraction or unwillingness of the parent to save the teeth were selected. The teeth were numbered and root canal length was determined using the visual, electronic and the radiographic methods. The actual, electronic and the radiographic measurements were recorded. Statistical Analysis Used: Data were analyzed using Intraclass correlation test and linear regression analysis. Results: The accuracy of EAL and radiographic methods were 92% and 72%, respectively within + 0.5 mm. Both the electronic and conventional radiographic methods showed a high correlation and agreement (ICC intraclass correlation coefficient = 0.99 and 0.98 respectively with the actual measurements. Conclusions: EALs proved to be more accurate in determining the root canal length than the radiographic method.

  20. A comparative evaluation of electronic and radiographic determination of root canal length in primary teeth: An in vitro study

    Science.gov (United States)

    Krishnan, Iyer Satishkumar; Sreedharan, Sheela

    2012-01-01

    Aims: The purpose of this in vitro study was to compare the root canal length determination by Electronic apex locator (EAL) (Raypex 5) and conventional radiography, and then compare them with the actual measurements obtained by direct visualization. Settings and Design: This study was conducted at the Department of Pedodontics and Preventive Dentistry, Government Dental College, Thiruvananthapuram, Kerala, India. Subjects and Methods: One hundred single rooted primary teeth extracted due to extensive caries, trauma, serial extraction or unwillingness of the parent to save the teeth were selected. The teeth were numbered and root canal length was determined using the visual, electronic and the radiographic methods. The actual, electronic and the radiographic measurements were recorded. Statistical Analysis Used: Data were analyzed using Intraclass correlation test and linear regression analysis. Results: The accuracy of EAL and radiographic methods were 92% and 72%, respectively within + 0.5 mm. Both the electronic and conventional radiographic methods showed a high correlation and agreement (ICC intraclass correlation coefficient = 0.99 and 0.98 respectively) with the actual measurements. Conclusions: EALs proved to be more accurate in determining the root canal length than the radiographic method. PMID:23633801

  1. Evidence for weak electronic correlations in Fe-pnictides

    Energy Technology Data Exchange (ETDEWEB)

    Yang, W.L.

    2010-04-29

    Using x-ray absorption and resonant inelastic x-ray scattering, charge dynamics at and near the Fe L edges is investigated in Fe pnictide materials, and contrasted to that measured in other Fe compounds. It is shown that the XAS and RIXS spectra for 122 and 1111 Fe pnictides are each qualitatively similar to Fe metal. Cluster diagonalization, multiplet, and density-functional calculations show that Coulomb correlations are much smaller than in the cuprates, highlighting the role of Fe metallicity and strong covalency in these materials. Best agreement with experiment is obtained using Hubbard parameters U {approx}< 2eV and J {approx} 0.8eV.

  2. Evidence for weak electronic correlations in Fe-Pnictides

    Energy Technology Data Exchange (ETDEWEB)

    Yang, W. L.; Sorini, A. P.; Chen, C-C.; Moritz, B.; Lee, W.-S.; Vernay, F.; Olalde-Velasco, P.; Denlinger, J. D.; Delley, B.; Chu, J.-H.; Analytis, J.G.; Fisher, I. R.; Ren, Z. A.; Yang, J.; Lu, W.; Zhao, Z. X.; van den Brink, J.; Hussain, Z.; Shen, Z.-X.; Devereaux, T. P.

    2009-06-11

    Using x-ray absorption and resonant inelastic x-ray scattering, charge dynamics at and near the Fe L edges is investigated in Fe pnictide materials, and contrasted tothat measured in other Fe compounds. It is shown that the XAS and RIXS spectra for 122 and 1111 Fe pnictides are each qualitatively similar to Fe metal. Cluster diagonalization, multiplet, and density-functional calculations show that Coulomb correlations are much smaller than in the cuprates, highlighting the role of Fe metallicity and strong covalency in these materials. Best agreement with experiment is obtained using Hubbard parameters U<~;; 2eV and J ~;; 0.8eV.

  3. Electron correlation effects beyond the random phase approximation

    Science.gov (United States)

    Fan, J. D.; Malozovsky, Y. M.

    2016-04-01

    The methods that have been used to deal with a many-particle system can be basically sorted into three types: Hamiltonian, field theory and phenomenological method. The first two methods are more popular. Traditionally, the Hamiltonian method has been widely adopted in the conventional electronic theory for metals, alloys and semiconductors. Basically, the mean-field approximation (MFA) that has been working well for a weakly coupled system like a metal is employed to simplify a Hamiltonian corresponding to a particular electron system. However, for a strongly coupled many-particle system like a cuprate superconductor MFA should in principle not apply. Therefore, the field theory on the basis of Green’s function and the Feynman diagrams must be invoked. In this method, one is however more familiar with the random phase approximation (RPA) that gives rise to the same results as MFA because of being short of the information for higher-order terms of interaction. For a strongly coupled electron system, it is obvious that one has to deal with higher-order terms of a pair interaction to get a correct solution. Any ignorance of the higher-order terms implies that the more sophisticated information contained in those terms is discarded. However, to date one has not reached a consensus on how to deal with the higher-order terms beyond RPA. We preset here a method that is termed the diagrammatic iteration approach (DIA) and able to derive higher-order terms of the interaction from the information of lower-order ones on the basis of Feynman diagram, with which one is able to go beyond RPA step by step. It is in principle possible that all of higher-order terms can be obtained, and then sorted to groups of diagrams. It turns out that each of the groups can be replaced by an equivalent one, forming a diagrammatic Dyson-equation-like relation. The diagrammatic solution is eventually “translated” to a four-dimensional integral equation. The method can be applied to a

  4. Neutron Scattering Investigations of Correlated Electron Systems and Neutron Instrumentation

    DEFF Research Database (Denmark)

    Holm, Sonja Lindahl

    are a unique probe for studying the atomic and molecular structure and dynamics of materials. Even though neutrons are very expensive to produce, the advantages neutrons provide overshadow the price. As neutrons interact weakly with materials compared to many other probes, e.g. electrons or photons......, it is possible to make a neutron scattering experiment through sample environment equipment like cryostats or pressure cells. Another advantage of neutron experiments is that the wavelength and energy of the neutron match the inter-atomic distances and basic excitations of solid materials. The scattering cross...... is not taken into account in previous reports on the field effect of magnetic scattering, since usually only L 0 is probed. A paper draft submitted for publication describing the results of elastic and inelastic neutron scattering experiments performed on the oxygen-doped La2CuO4+y HTSC is appended (Tc 40 K...

  5. Neutron Scattering Investigations of Correlated Electron Systems and Neutron Instrumentation

    DEFF Research Database (Denmark)

    Holm, Sonja Lindahl

    are a unique probe for studying the atomic and molecular structure and dynamics of materials. Even though neutrons are very expensive to produce, the advantages neutrons provide overshadow the price. As neutrons interact weakly with materials compared to many other probes, e.g. electrons or photons......, it is possible to make a neutron scattering experiment through sample environment equipment like cryostats or pressure cells. Another advantage of neutron experiments is that the wavelength and energy of the neutron match the inter-atomic distances and basic excitations of solid materials. The scattering cross...... magnetism. This is in contrast to what is observed as the critical temperature is slightly lower for this system compared to other co-doped systems, suggesting that the magnetic and superconducting phases co-exist. A published manuscript describes the study of magnetic and superconducting properties of Ba...

  6. Primary cryptococcal prostatitis and correlation with serum prostate specific antigen in a renal transplant recipient.

    Science.gov (United States)

    Siddiqui, Tahseen J; Zamani, Tanveer; Parada, Jorge P

    2005-10-01

    The prostate gland is a rare site of primary infection due to Cryptococcus neoformans; however, it may serve as a site of its sequestration after an occult or treated disseminated infection. Serum prostate specific antigen may correlate with the severity of prostatic inflammation, but its role as a diagnostic and prognostic marker is unclear. We report the first case of primary cryptococcal prostatitis in a renal transplant recipient. The diagnosis was established based on asymmetrically enlarged prostate gland, markedly elevated serum PSA levels, cryptococcal fungemia, an ultrasound-guided prostatic biopsy that demonstrated cryptococcal fungal elements and growth of C. neoformans on culture. The patient was successfully treated with a prolonged course of fluconazole and remained disease-free for more than 28 months of follow-up. In addition, we present a review of the published literature since 1946 and discuss possible correlation with PSA levels.

  7. Novel Techniques for Quantification of Correlation Between Primary Liquid Jet Breakup and Downstream Spray Characteristics

    Science.gov (United States)

    2016-10-05

    rely on air-blast atomizers in order to generate appropriate fuel spray characteristics for the combustion process. In general , such fuel injectors are...droplets based on characteristic time of the large scale turbulent for the three droplet classes were 0.005, 0.01, 0.02 for axial location Z = 0 mm, and...AFRL-AFOSR-JP-TR-2016-0084 Novel techniques for quantification of correlation between primary liquid jet breakup and downstream spray characteristics

  8. Frequency, Clinical Correlates, and Ratings of Behavioral Changes in Primary Brain Tumor Patients: A Preliminary Investigation

    OpenAIRE

    Simpson, Grahame K.; Eng-Siew eKoh; Diane eWhiting; Wright, Kylie M.; Teresa eSimpson; Rochelle eFirth; Lauren eGillett; Kathryn eYounan

    2015-01-01

    Purpose Few studies have addressed the specific behavioral changes associated with primary brain tumor (PBT). This paper will report on the frequency and demographic/clinical correlates of such behaviors, and the reliability of rating such behaviors among people with PBT, family informants, and clinicians. The association of behavioral changes and patient functional status will also be discussed. Methods A total of 57 patients with 37 family informants were recruited from two large...

  9. Lifestyle and socioeconomic correlates of breakfast skipping in Hong Kong primary 4 schoolchildren

    OpenAIRE

    Tin, SPP; Ho, SY; Mak, KH; Wan, KL; Lam, Th

    2011-01-01

    Objective: Although breakfast is associated with different benefits, breakfast skipping is increasingly common among children. This study aimed to identify lifestyle and socioeconomic correlates of breakfast skipping in Hong Kong schoolchildren. Methods: 68 606 primary 4 participants of the Department of Health Student Health Service in 1998-2000 reported breakfast habit and other lifestyle characteristics using a standardized questionnaire. Height and weight were measured by trained SHS nurs...

  10. Holographic description of strongly correlated electrons in external magnetic fields

    CERN Document Server

    Gubankova, E; Cubrovic, M; Schalm, K; Schijven, P; Zaanen, J

    2013-01-01

    We study the Fermi level structure of (2+1)-dimensional strongly interacting electron systems in external magnetic field using the AdS/CFT correspondence. The gravity dual of a finite density fermion system is a Dirac field in the background of the dyonic AdS-Reissner-Nordstrom black hole. In the probe limit the magnetic system can be reduced to the non-magnetic one, with Landau-quantized momenta and rescaled thermodynamical variables. We find that at strong enough magnetic fields, the Fermi surface vanishes and the quasiparticle is lost either through a crossover to conformal regime or through a phase transition to an unstable Fermi surface. In the latter case, the vanishing Fermi velocity at the critical magnetic field triggers the non-Fermi liquid regime with unstable quasiparticles and a change in transport properties of the system. We associate it with a metal-"strange metal" phase transition. We compute the DC Hall and longitudinal conductivities using the gravity-dressed fermion propagators. As expecte...

  11. Evolution of electronic correlations across the rutile, perovskite, and Ruddelsden-Popper iridates with octahedral connectivity

    Science.gov (United States)

    Kawasaki, Jason K.; Uchida, Masaki; Paik, Hanjong; Schlom, Darrell G.; Shen, Kyle M.

    2016-09-01

    The confluence of electron correlations and spin-orbit interactions is critical to realizing quantum phases in 5 d transition metal oxides. Here, we investigate how the strength of the effective electron correlations evolve across a series of d5 iridates comprised of IrO6 octahedra, ranging from the layered correlated insulator Sr2IrO4 , to the three-dimensional perovskite semimetal SrIrO3, to metallic rutile IrO2 in which the octahedra are arranged in a mixed edge and corner sharing network. Through a combination of reactive oxide molecular-beam epitaxy, in situ angle-resolved photoemission spectroscopy, core level photoemission, and density functional theory, we show how the effective electron correlations weaken as a function of increasing connectivity of the IrO6 network and p -d hybridization. Our results demonstrate how structure and connectivity can be used to control the strength of correlations in the iridates.

  12. Correlated electronic states of SrVO{sub 3} revealed by angle-resolved photoemission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yoshida, T. [Graduate School of Human and Environmental Studies, Kyoto University, Sakyo-ku, Kyoto 606-8501 (Japan); Kobayashi, M. [KEK, Photon Factory, Tsukuba 305-0801, Ibaraki (Japan); Yoshimatsu, K. [KEK, Photon Factory, Tsukuba 305-0801, Ibaraki (Japan); Department of Physics, The University of Tokyo, Tokyo 113-0033 (Japan); Kumigashira, H. [KEK, Photon Factory, Tsukuba 305-0801, Ibaraki (Japan); Fujimori, A. [Department of Physics, The University of Tokyo, Tokyo 113-0033 (Japan)

    2016-04-15

    In this article, we review recent progress in angle-resolved photoemission (ARPES) studies of the Mott-Hubbard-type correlated electron systems SrVO{sub 3}. It has the d{sup 1} electron configuration and is an ideal model compound to study electron correlation effects in normal metal. ARPES studies of bulk single-crystal SrVO{sub 3} and CaVO{sub 3} have revealed the difference in the mass renormalization of electrons between them. In-situ ARPES studies of thin films fabricated by the pulsed laser deposition method have clarified not only quasi-particle dispersions, which show a kink like high-T{sub c} cuprates, but also finite dispersions in the incoherent part. Self-energy in a wide energy range has been deduced from the ARPES spectral weight using Kramers–Kronig transformation. The obtained self-energy has several structures which yield the incoherent feature and a pseudogap-like dip similar to the high-T{sub c} cuprates. Quantum-well states in ultrathin films of SrVO{sub 3} have revealed sub-bands with correlated electrons. These findings of electron correlation effects outlined in the present article would provide a starting point not only for fundamental condensed-matter physics but also for the development of new devices with correlated electrons.

  13. High-precision correlative fluorescence and electron cryo microscopy using two independent alignment markers

    Energy Technology Data Exchange (ETDEWEB)

    Schellenberger, Pascale [Oxford Particle Imaging Centre, Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Kaufmann, Rainer [Oxford Particle Imaging Centre, Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Department of Biochemistry, University of Oxford, South Parks Road, Oxford OX1 3QU (United Kingdom); Siebert, C. Alistair; Hagen, Christoph [Oxford Particle Imaging Centre, Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom); Wodrich, Harald [Microbiologie Fondamentale et Pathogénicité, MFP CNRS UMR 5234, University of Bordeaux SEGALEN, 146 rue Leo Seignat, 33076 Bordeaux (France); Grünewald, Kay, E-mail: kay@strubi.ox.ac.uk [Oxford Particle Imaging Centre, Division of Structural Biology, Wellcome Trust Centre for Human Genetics, University of Oxford, Roosevelt Drive, Oxford OX3 7BN (United Kingdom)

    2014-08-01

    Correlative light and electron microscopy (CLEM) is an emerging technique which combines functional information provided by fluorescence microscopy (FM) with the high-resolution structural information of electron microscopy (EM). So far, correlative cryo microscopy of frozen-hydrated samples has not reached better than micrometre range accuracy. Here, a method is presented that enables the correlation between fluorescently tagged proteins and electron cryo tomography (cryoET) data with nanometre range precision. Specifically, thin areas of vitrified whole cells are examined by correlative fluorescence cryo microscopy (cryoFM) and cryoET. Novel aspects of the presented cryoCLEM workflow not only include the implementation of two independent electron dense fluorescent markers to improve the precision of the alignment, but also the ability of obtaining an estimate of the correlation accuracy for each individual object of interest. The correlative workflow from plunge-freezing to cryoET is detailed step-by-step for the example of locating fluorescence-labelled adenovirus particles trafficking inside a cell. - Highlights: • Vitrified mammalian cell were imaged by fluorescence and electron cryo microscopy. • TetraSpeck fluorescence markers were added to correct shifts between cryo fluorescence channels. • FluoSpheres fiducials were used as reference points to assign new coordinates to cryoEM images. • Adenovirus particles were localised with an average correlation precision of 63 nm.

  14. Density matrix renormalization group with efficient dynamical electron correlation through range separation

    Energy Technology Data Exchange (ETDEWEB)

    Hedegård, Erik Donovan, E-mail: erik.hedegard@phys.chem.ethz.ch; Knecht, Stefan; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch [Laboratorium für Physikalische Chemie, ETH Zürich, Vladimir-Prelog-Weg 2, CH-8093 Zürich (Switzerland); Kielberg, Jesper Skau; Jensen, Hans Jørgen Aagaard, E-mail: hjj@sdu.dk [Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense (Denmark)

    2015-06-14

    We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.

  15. Description of correlated densities for few-electron atoms by simple functional forms

    Energy Technology Data Exchange (ETDEWEB)

    Porras, I.; Arias de Saavedra, F. [Univ. de Granada (Spain). Dept. de Fisica Moderna

    1999-02-20

    Simple analytical functional forms for the electron density of two- and three-electron atoms which reproduce fairly the correlated (exact) values are presented. The procedure is based on the fitting of an auxiliary f(r) function which has adequate properties for this purpose and can be extended to more complex atoms.

  16. Controlling helicity-correlated beam asymmetries in a polarized electron source

    Energy Technology Data Exchange (ETDEWEB)

    Kent Paschke

    2007-07-01

    The control of helicity-correlated changes in the electron beam is a critical issue for the next generation of parity-violating electron scattering measurements. The underlying causes and methods for controlling these changes are reviewed with reference to recent operational experience at Jefferson Lab.

  17. Density Matrix Renormalization Group with Efficient Dynamical Electron Correlation Through Range Separation

    CERN Document Server

    Hedegård, Erik Donovan; Kielberg, Jesper Skau; Jensen, Hans Jørgen Aagaard; Reiher, Markus

    2015-01-01

    We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electron-correlation effects in multiconfigurational electronic structure problems.

  18. Correlation of primary tumor FDG uptake with histopathologic features of advanced gastric cancer

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Hae Won; Won, Kyoung Sook; Song, Bong Il; Kang, Yu Na [Keimyung University Dongsan Medical Center, Daegu (Korea, Republic of)

    2015-06-15

    Histopathologic features could affect the FDG uptake of primary gastric cancer and detection rate on FDG PET/CT. The aim of this study was to evaluate the FDG uptake of primary gastric cancer by correlating it with the histopathologic features of the tumors. Fifty patients with locally advanced gastric adenocarcinoma who were referred for preoperative FDG-PET/CT scans were enrolled in this study. The detection rate of PET/CT and maximum standardized uptake values (SUV{sub max}) of the primary tumor were compared using the WHO, Lauren, Ming and Borrmann classifications and tumor size and location. In 45 of the 50 patients (90 %), the primary gastric tumors were detected by FDG PET/CT. On comparison using the WHO classification, the detection rate and SUV{sub max} of the tubular type were significantly higher than those of the poorly cohesive type. On comparison using the Lauren and Ming classifications, the SUV{sub maxs} of the intestinal type and expanding type were significantly higher than those of the diffuse and infiltrative type, respectively. On comparison using the Borrmann classification and tumor size and location, there was no significant difference in the detection rate and SUV{sub max} of primary gastric tumors. This study demonstrates that the poorly cohesive type according to the WHO classification, diffuse type according to the Lauren classification and infiltrative type according to the Ming classification have low FDG uptake in patients with locally advanced gastric carcinoma. Understanding the relationship between primary tumor FDG uptake and histopathologic features would be helpful in detecting the primary tumor by FDG PET/CT in patients with gastric cancer.

  19. Communication: Simple and accurate uniform electron gas correlation energy for the full range of densities

    Science.gov (United States)

    Chachiyo, Teepanis

    2016-07-01

    A simple correlation energy functional for the uniform electron gas is derived based on the second-order Moller-Plesset perturbation theory. It can reproduce the known correlation functional in the high-density limit, while in the mid-density range maintaining a good agreement with the near-exact correlation energy of the uniform electron gas to within 2 × 10-3 hartree. The correlation energy is a function of a density parameter rs and is of the form a * ln ( 1 + /b r s + /b rs 2 ) . The constants "a" and "b" are derived from the known correlation functional in the high-density limit. Comparisons to the Ceperley-Alder's near-exact Quantum Monte Carlo results and the Vosko-Wilk-Nusair correlation functional are also reported.

  20. Immunohistochemical Glomerular Expression of Phospholipase A2 Receptor in Primary and Secondary Membranous Nephropathy: A Retrospective Study in an Indian Cohort with Clinicopathological Correlations

    Directory of Open Access Journals (Sweden)

    Sanjeet Roy

    2017-02-01

    Full Text Available Background: Limited published literature exists on the utility and standardization of anti-phospholipase A2 receptor (anti-PLA2R immunohistochemistry (IHC for the diagnosis of primary membranous nephropathy (MN. The study aimed to validate anti-PLA2R IHC for the diagnosis of primary MN and clinicopathological correlations in an Indian cohort. Methods: Subjects included patients with primary and secondary MN diagnosed between January 2012 and August 2014 with an adequate renal biopsy and at least 1 year of clinical follow-up. Anti-PLA2R IHC was performed in all cases with miscellaneous renal lesions as controls. Electron microscopy was performed in selected cases. Sensitivity and specificity of anti-PLA2R IHC to identify primary MN was evaluated. Histopathological analyses of primary and secondary MN were done with clinicopathological correlations including serum creatinine, eGFR, chronic kidney disease stage, 24-h urine protein, serum cholesterol, serum albumin, and hypertension at presentation and follow-up, using the Kruskal-Wallis test and Spearman rank correlation. A p value of ≤0.05 was considered statistically significant. Results: In 153 MN patients (99 primary, 54 secondary and 37 miscellaneous controls, anti-PLA2R IHC differentiated primary from secondary MN with a sensitivity of 70.2% and a specificity of 96.6%. Secondary MN had increased mesangial matrix expansion compared to primary MN (p = 0.001. Severe nephrotic syndrome, impaired renal function, and hypertension were all more common in primary than in secondary MN. Conclusion: Anti-PLA2R IHC is a specific marker to distinguish primary MN from secondary MN.

  1. Dynamical mean field theory-based electronic structure calculations for correlated materials.

    Science.gov (United States)

    Biermann, Silke

    2014-01-01

    We give an introduction to dynamical mean field approaches to correlated materials. Starting from the concept of electronic correlation, we explain why a theoretical description of correlations in spectroscopic properties needs to go beyond the single-particle picture of band theory.We discuss the main ideas of dynamical mean field theory and its use within realistic electronic structure calculations, illustrated by examples of transition metals, transition metal oxides, and rare-earth compounds. Finally, we summarise recent progress on the calculation of effective Hubbard interactions and the description of dynamical screening effects in solids.

  2. First-principles Theory of the Momentum-dependent Local Ansatz for Correlated Electron System

    Science.gov (United States)

    Chandra, Sumal; Kakehashi, Yoshiro

    The momentum-dependent local-ansatz (MLA) wavefunction describes well correlated electrons in solids in both the weak and strong interaction regimes. In order to apply the theory to the realistic system, we have extended the MLA to the first-principles version using the tight-binding LDA+U Hamiltonian. We demonstrate for the paramagnetic Fe that the first-principles MLA can describe a reasonable correlation energy gain and suppression of charge fluctuations due to electron correlations. Furthermore, we show that the MLA yields a distinct momentum dependence of the momentum distribution, and thus improves the Gutzwiller wavefunction.

  3. Graphene-enabled electron microscopy and correlated super-resolution microscopy of wet cells.

    Science.gov (United States)

    Wojcik, Michal; Hauser, Margaret; Li, Wan; Moon, Seonah; Xu, Ke

    2015-06-11

    The application of electron microscopy to hydrated biological samples has been limited by high-vacuum operating conditions. Traditional methods utilize harsh and laborious sample dehydration procedures, often leading to structural artefacts and creating difficulties for correlating results with high-resolution fluorescence microscopy. Here, we utilize graphene, a single-atom-thick carbon meshwork, as the thinnest possible impermeable and conductive membrane to protect animal cells from vacuum, thus enabling high-resolution electron microscopy of wet and untreated whole cells with exceptional ease. Our approach further allows for facile correlative super-resolution and electron microscopy of wet cells directly on the culturing substrate. In particular, individual cytoskeletal actin filaments are resolved in hydrated samples through electron microscopy and well correlated with super-resolution results.

  4. DMFT at 25. Infinite dimensions. Lecutre notes of the Autumn school on correlated electrons 2014

    Energy Technology Data Exchange (ETDEWEB)

    Pavarini, Eva; Koch, Erik; Vollhardt, Dieter; Lichtenstein, Alexander (eds.)

    2014-07-01

    The following topics were dealt with: From Gutzwiller functions to dynamical mean-field theory, electronic structure of correlated materials, materials from an atonic viewpoint beyond the Landau paradigm, development of the LDA+DMFT approach, projectors and interactions, linear response functions, continuous-time QMC solvers for electronic systems in fermionic and bosonic baths, quantum cluster methods, making use of elf-energy functionals in the variational cluster approximation, dynamic vertex approximation, functional renormalization group approach to interacting Fermi systems, correlated electron dynamics and nonequilibrium dynamical mean-field theory, the one-step ARPES model, photoemission spectroscopy, correlation effects and electronic dimer formation in Ti{sub 2}O{sub 3}. (HSI)

  5. Correlated cryo-fluorescence and cryo-electron microscopy with high spatial precision and improved sensitivity

    Energy Technology Data Exchange (ETDEWEB)

    Schorb, Martin [Structural and Computational Biology Unit, European Molecular Biology Laboratory, D-69117 Heidelberg (Germany); Briggs, John A.G., E-mail: john.briggs@embl.de [Structural and Computational Biology Unit, European Molecular Biology Laboratory, D-69117 Heidelberg (Germany); Cell Biology and Biophysics Unit, European Molecular Biology Laboratory, D-69117 Heidelberg (Germany)

    2014-08-01

    Performing fluorescence microscopy and electron microscopy on the same sample allows fluorescent signals to be used to identify and locate features of interest for subsequent imaging by electron microscopy. To carry out such correlative microscopy on vitrified samples appropriate for structural cryo-electron microscopy it is necessary to perform fluorescence microscopy at liquid-nitrogen temperatures. Here we describe an adaptation of a cryo-light microscopy stage to permit use of high-numerical aperture objectives. This allows high-sensitivity and high-resolution fluorescence microscopy of vitrified samples. We describe and apply a correlative cryo-fluorescence and cryo-electron microscopy workflow together with a fiducial bead-based image correlation procedure. This procedure allows us to locate fluorescent bacteriophages in cryo-electron microscopy images with an accuracy on the order of 50 nm, based on their fluorescent signal. It will allow the user to precisely and unambiguously identify and locate objects and events for subsequent high-resolution structural study, based on fluorescent signals. - Highlights: • Workflow for correlated cryo-fluorescence and cryo-electron microscopy. • Cryo-fluorescence microscopy setup incorporating a high numerical aperture objective. • Fluorescent signals located in cryo-electron micrographs with 50 nm spatial precision.

  6. Investigation of real materials with strong electronic correlations by the LDA+DMFT method.

    Science.gov (United States)

    Anisimov, V I; Lukoyanov, A V

    2014-02-01

    Materials with strong electronic correlations are at the cutting edge of experimental and theoretical studies, capturing the attention of researchers for a great variety of interesting phenomena: metal-insulator, phase and magnetic spin transitions, `heavy fermion' systems, interplay between magnetic order and superconductivity, appearance and disappearance of local magnetic moments, and transport property anomalies. It is clear that the richness of physical phenomena for these compounds is a result of partially filled 3d, 4f or 5f electron shells with local magnetic moments preserved in the solid state. Strong interactions of d and f electrons with each other and with itinerant electronic states of the material are responsible for its anomalous properties. Electronic structure calculations for strongly correlated materials should explicitly take into account Coulombic interactions between d or f electrons. Recent advances in this field are related to the development of the LDA+DMFT method, which combines local density approximation (LDA) with dynamical mean-field theory (DMFT) to account for electronic correlation effects. In recent years, LDA+DMFT has allowed the successful treatment not only of simple systems but also of complicated real compounds. Nowadays, the LDA+DMFT method is the state-of-the-art tool for investigating correlated metals and insulators, spin and metal-insulator transitions (MIT) in transition-metal compounds in paramagnetic and magnetically ordered phases.

  7. Histological evaluation of pulp tissue from second primary molars correlated with clinical and radiographic caries findings

    Directory of Open Access Journals (Sweden)

    Vellore Kannan Gopinath

    2014-01-01

    Full Text Available Background: Managing dental caries in young children is demanding due to the elusions present on the right diagnostic criteria for treatment. The present study evaluated the histological status of pulp tissues extracted from primary second molar with caries involvement. Histological findings are correlated with clinical and radiographic assessment. Materials and Methods: Simple experimental study was conducted on upper or lower second primary molars with occlusal (22 teeth or proximal (22 teeth dental caries. Selected children were below 6 years of age. Percentage of caries involvement, residual dentin thickness (RDT, radiographic assessment of interradicular and periapical areas, clinical caries depth and signs and symptoms are the parameters considered for comparing with the histological findings. The specimens were grouped based on the nature of the inflammatory process as acute or chronic. The data were analyzed by Student t-test to compare histological types of inflammation with clinical parameters. P value < 0.05 was considered as significant. Results: Four cases revealed severe acute inflammation in coronal and relatively mild acute inflammation in radicular pulp. In the rest of the specimen coronal and radicular pulp had similar acute or chronic inflammatory changes. Histological evidence of pulpitis correlated with dental caries depth of ≥80%, RDT of ≤1 mm, radiographic rarefactions in the interradicular regions and symptoms of pain. Conclusion: Primary second molars with more than two-third caries involvement with symptoms of pain histologically showed inflammation of both coronal and radicular pulp tissues in all cases.

  8. Correlation effects on the energy spectra of quantum dot electrons with harmonic model interactions

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The low-lying excitation energy spectra of two, three and five quantum dot electrons with harmonic model interactions in a large magnetic field are calculated by the Hartree-Fock(HF) methods. Correlation effects on the energy level structures are investigated by comparing the HF results with the exact ones. It is found that the pure collective excitations(center-of-mass mode quanta) existing in the exact energy spectra do not appear in the HF energy spectra. The degeneracies of energy levels are also related to the correlation interactions, especially in the energy spectrum of two electrons. In the cases of more than two electrons, as the electron-electron interaction strength is increased the HF energy levels exhibit more complex crossings than the exact ones.

  9. Enhanced coherent emission of terahertz radiation by energy-phase correlation in a bunched electron beam.

    Science.gov (United States)

    Doria, A; Gallerano, G P; Giovenale, E; Messina, G; Spassovsky, I

    2004-12-31

    We report the first observation of enhanced coherent emission of terahertz radiation in a compact free electron laser. A radio-frequency (rf) modulated electron beam is passed through a magnetic undulator emitting coherent radiation at harmonics of the rf with a phase which depends on the electron drift velocity. A proper correlation between the energy and phase distributions of the electrons in the bunch has been exploited to lock in phase the radiated field, resulting in over 1 order of magnitude enhancement of the coherent emission.

  10. Analysis of two-orbital correlations in wave functions restricted to electron-pair states

    Science.gov (United States)

    Boguslawski, Katharina; Tecmer, Paweł; Legeza, Örs

    2016-10-01

    Wave functions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of electron correlation effects that can be captured by wave functions restricted to electron-pair states. We focus on the pair-coupled-cluster doubles (pCCD) ansatz also called the antisymmetric product of the 1-reference orbital geminal (AP1roG) method, combined with an orbital optimization protocol presented in Boguslawski et al. [Phys. Rev. B 89, 201106(R) (2014)], 10.1103/PhysRevB.89.201106, whose performance is assessed against electronic structures obtained form density-matrix renormalization-group reference data. Our numerical analysis covers model systems for strong correlation: the one-dimensional Hubbard model with a periodic boundary condition as well as metallic and molecular hydrogen rings. Specifically, the accuracy of pCCD/AP1roG is benchmarked using the single-orbital entropy, the orbital-pair mutual information, as well as the eigenvalue spectrum of the one-orbital and two-orbital reduced density matrices. Our study indicates that contributions from singly occupied states become important in the strong correlation regime which highlights the limitations of the pCCD/AP1roG method. Furthermore, we examine the effect of orbital rotations within the pCCD/AP1roG model on correlations between orbital pairs.

  11. New insights into electron spin dynamics in the presence of correlated noise.

    Science.gov (United States)

    Spezia, S; Adorno, D Persano; Pizzolato, N; Spagnolo, B

    2012-02-08

    The changes in the spin depolarization length in zinc-blende semiconductors when an external component of correlated noise is added to a static driving electric field are analyzed for different values of field strength, noise amplitude and correlation time. Electron dynamics is simulated by a Monte Carlo procedure which takes into account all the possible scattering phenomena of the hot electrons in the medium and includes the evolution of spin polarization. Spin depolarization is studied by examining the decay of the initial spin polarization of the conduction electrons through the D'yakonov-Perel process, the only relevant relaxation mechanism in III-V crystals. Our results show that, for electric field amplitudes lower than the Gunn field, the dephasing length shortens with increasing noise intensity. Moreover, a nonmonotonic behavior of spin depolarization length with the noise correlation time is found, characterized by a maximum variation for values of noise correlation time comparable with the dephasing time. Instead, in high field conditions, we find that, critically depending on the noise correlation time, external fluctuations can positively affect the relaxation length. The influence of the inclusion of the electron-electron scattering mechanism is also shown and discussed.

  12. Correlative cryo-fluorescence light microscopy and cryo-electron tomography of Streptomyces.

    Science.gov (United States)

    Koning, Roman I; Celler, Katherine; Willemse, Joost; Bos, Erik; van Wezel, Gilles P; Koster, Abraham J

    2014-01-01

    Light microscopy and electron microscopy are complementary techniques that in a correlative approach enable identification and targeting of fluorescently labeled structures in situ for three-dimensional imaging at nanometer resolution. Correlative imaging allows electron microscopic images to be positioned in a broader temporal and spatial context. We employed cryo-correlative light and electron microscopy (cryo-CLEM), combining cryo-fluorescence light microscopy and cryo-electron tomography, on vitrified Streptomyces bacteria to study cell division. Streptomycetes are mycelial bacteria that grow as long hyphae and reproduce via sporulation. On solid media, Streptomyces subsequently form distinct aerial mycelia where cell division leads to the formation of unigenomic spores which separate and disperse to form new colonies. In liquid media, only vegetative hyphae are present divided by noncell separating crosswalls. Their multicellular life style makes them exciting model systems for the study of bacterial development and cell division. Complex intracellular structures have been visualized with transmission electron microscopy. Here, we describe the methods for cryo-CLEM that we applied for studying Streptomyces. These methods include cell growth, fluorescent labeling, cryo-fixation by vitrification, cryo-light microscopy using a Linkam cryo-stage, image overlay and relocation, cryo-electron tomography using a Titan Krios, and tomographic reconstruction. Additionally, methods for segmentation, volume rendering, and visualization of the correlative data are described.

  13. Correlation between Ni base alloys surface conditioning and cation release mitigation in primary coolant

    Energy Technology Data Exchange (ETDEWEB)

    Clauzel, M.; Guillodo, M.; Foucault, M. [AREVA NP SAS, Technical Centre, Le Creusot (France); Engler, N.; Chahma, F.; Brun, C. [AREVA NP SAS, Chemistry and Radiochemistry Group, Paris La Defense (France)

    2010-07-01

    The mastering of the reactor coolant system radioactive contamination is a real stake of performance for operating plants and new builds. The reduction of activated corrosion products deposited on RCS surfaces allows minimizing the global dose integrated by workers which supports the ALARA approach. Moreover, the contamination mastering limits the volumic activities in the primary coolant and thus optimizes the reactor shutdown duration and environment releases. The main contamination sources on PWR are due to Co-60 and Co-58 nuclides which come respectively Co-59 and Ni-58, naturally present in alloys used in the RCS. Co is naturally present as an impurity in alloys or as the main component of hardfacing materials (Stellites™). Ni is released mainly by SG tubes which represent the most important surface of the RCS. PWR steam generators (SG), due to the huge wetted surface are the main source of corrosion products release in the primary coolant circuit. As corrosion products may be transported throughout the whole circuit, activated in the core, and redeposited all over circuit surfaces, resulting in an increase of activity buildup, it is of primary importance to gain a better understanding of phenomenon leading to corrosion product release from SG tubes before setting up mitigation measures. Previous studies have shown that SG tubing made of the same material had different release rates. To find the origin of these discrepancies, investigations have been performed on tubes at the as-received state and after exposure to a nominal primary chemistry in titanium recirculating loop. These investigations highlighted the existence of a correlation between the inner surface metallurgical properties and the release of corrosion products in primary coolant. Oxide films formed in nominal primary chemistry are always protective, their morphology and their composition depending strongly on the geometrical, metallurgical and physico-chemical state of the surface on which they

  14. High-precision correlative fluorescence and electron cryo microscopy using two independent alignment markers.

    Science.gov (United States)

    Schellenberger, Pascale; Kaufmann, Rainer; Siebert, C Alistair; Hagen, Christoph; Wodrich, Harald; Grünewald, Kay

    2014-08-01

    Correlative light and electron microscopy (CLEM) is an emerging technique which combines functional information provided by fluorescence microscopy (FM) with the high-resolution structural information of electron microscopy (EM). So far, correlative cryo microscopy of frozen-hydrated samples has not reached better than micrometre range accuracy. Here, a method is presented that enables the correlation between fluorescently tagged proteins and electron cryo tomography (cryoET) data with nanometre range precision. Specifically, thin areas of vitrified whole cells are examined by correlative fluorescence cryo microscopy (cryoFM) and cryoET. Novel aspects of the presented cryoCLEM workflow not only include the implementation of two independent electron dense fluorescent markers to improve the precision of the alignment, but also the ability of obtaining an estimate of the correlation accuracy for each individual object of interest. The correlative workflow from plunge-freezing to cryoET is detailed step-by-step for the example of locating fluorescence-labelled adenovirus particles trafficking inside a cell. © 2013 Published by Elsevier B.V.

  15. Mindfulness, perceived stress, and subjective well-being: a correlational study in primary care health professionals.

    Science.gov (United States)

    Atanes, Ana C M; Andreoni, Solange; Hirayama, Marcio S; Montero-Marin, Jesús; Barros, Viviam V; Ronzani, Telmo M; Kozasa, Eliza H; Soler, Joaquim; Cebolla, Ausiàs; Garcia-Campayo, Javier; Demarzo, Marcelo M P

    2015-09-02

    Primary health care professionals (PHPs) usually report high levels of distress and burnout symptoms related to job strain. Mindfulness, defined as non-judgmental-present-moment awareness, seems to be a moderator in the causal association between life stressors and well-being. This study aimed to verify correlations among self-reported mindfulness, perceived stress (PS), and subjective well-being (SW) in Brazilian PHPs. We performed a correlational cross-sectional study in a purposive sample of Brazilian PHPs (physicians, nurses, nursing assistants, and community health workers), working in community-oriented primary care programs (known locally as "Family Health Programs"). We used validated self-reporting instruments: the Mindful Attention Awareness Scale (MAAS), the Perceived Stress Scale (PSS), and the Subjective Well-being Scale (SWS). We performed a multivariate analysis of variance (MANOVA), through regression coefficients (beta) in relation to the professional category (nursing assistant), in addition to the length of time in the same job (under than 6 months) that had indicated the lowest level of PS. Participants (n=450) comprised community health workers (65.8%), nursing assistants (18%), registered nurses (10.0%), and doctors (family physicians) (6.0%); 94% were female and 83.1% had worked in the same position for more than one year. MANOVA regression analysis showed differences across professional categories and length of time in the same job position in relation to mindfulness, PS, and SW. Nurses demonstrated lower levels of mindfulness, higher PS, and SW negative affect, as well as lower SW positive affect. Being at work for 1 year or longer showed a clear association with higher PS and lower SW positive affect, and no significance with mindfulness levels. Pearson's coefficient values indicated strong negative correlations between mindfulness and PS, and medium correlations between mindfulness and SW. In this study, there were clear correlations

  16. A cost-benefit analysis of electronic medical records in primary care.

    Science.gov (United States)

    Wang, Samuel J; Middleton, Blackford; Prosser, Lisa A; Bardon, Christiana G; Spurr, Cynthia D; Carchidi, Patricia J; Kittler, Anne F; Goldszer, Robert C; Fairchild, David G; Sussman, Andrew J; Kuperman, Gilad J; Bates, David W

    2003-04-01

    Electronic medical record systems improve the quality of patient care and decrease medical errors, but their financial effects have not been as well documented. The purpose of this study was to estimate the net financial benefit or cost of implementing electronic medical record systems in primary care. We performed a cost-benefit study to analyze the financial effects of electronic medical record systems in ambulatory primary care settings from the perspective of the health care organization. Data were obtained from studies at our institution and from the published literature. The reference strategy for comparisons was the traditional paper-based medical record. The primary outcome measure was the net financial benefit or cost per primary care physician for a 5-year period. The estimated net benefit from using an electronic medical record for a 5-year period was 86,400 US dollars per provider. Benefits accrue primarily from savings in drug expenditures, improved utilization of radiology tests, better capture of charges, and decreased billing errors. In one-way sensitivity analyses, the model was most sensitive to the proportion of patients whose care was capitated; the net benefit varied from a low of 8400 US dollars to a high of 140,100 US dollars . A five-way sensitivity analysis with the most pessimistic and optimistic assumptions showed results ranging from a 2300 US dollars net cost to a 330,900 US dollars net benefit. Implementation of an electronic medical record system in primary care can result in a positive financial return on investment to the health care organization. The magnitude of the return is sensitive to several key factors. Copyright 2003 by Excerpta Medica Inc.

  17. Correlated electric field and low-energy electron measurements in the low-altitude polar cusp

    Science.gov (United States)

    Kintner, P. M.; Ackerson, K. L.; Gurnett, D. A.; Frank, L. A.

    1978-01-01

    Correlated electric field and low-energy electron measurements are presented for two passes of Hawkeye 1 through the south polar cusp at 2000-km altitude during local morning. In one case the electric field reversal coincides with the boundary of detectable 5.2keV electron intensities and the equatorward boundary of the cusp. In the other case the electric field reversal and the 5.2 keV electron trapping boundary coincide, but the equatorward edge of the cusp as determined from the presence of 180 eV electron intensities is 5 degrees invariant latitude equatorward of the electric field reversal. It is concluded that in the second case, electron intensities associated with the polar cusp populate closed dayside field lines, and hence the corresponding equatorward edge of these electron intensities is not always an indicator of the boundary between closed dayside field lines and polar cap field lines.

  18. Electronic structure and correlated wave functions of a few electron quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Sako, Tokuei [Laboratory of Physics, College of Science and Technology, Nihon University, 7-24-1 Narashinodai, Funabashi, Chiba 274-8501 (Japan); Ishida, Hiroshi [College of Humanities and Sciences, Nihon University, Tokyo 156-8550 (Japan); Fujikawa, Kazuo [Institute of Quantum Science, College of Science and Technology, Nihon University, Chiyoda-ku, Tokyo 101-8308 (Japan)

    2015-01-22

    The energy spectra and wave functions of a few electrons confined by a quasi-one-dimensional harmonic and anharmonic potentials have been studied by using a full configuration interaction method employing a Cartesian anisotropic Gaussian basis set. The energy spectra are classified into three regimes of the strength of confinement, namely, large, medium and small. The polyad quantum number defined by a total number of nodes in the wave functions is shown to be a key ingredient to interpret the energy spectra for the whole range of the confinement strength. The nodal pattern of the wave functions exhibits normal modes for the harmonic confining potential, indicating collective motions of electrons. These normal modes are shown to undergo a transition to local modes for an anharmonic potential with large anharmonicity.

  19. Correlation of Cerebral Microbleed Distribution to Amyloid Burden in Patients with Primary Intracerebral Hemorrhage

    Science.gov (United States)

    Tsai, Hsin-Hsi; Tsai, Li-Kai; Chen, Ya-Fang; Tang, Sung-Chun; Lee, Bo-Ching; Yen, Ruoh-Fang; Jeng, Jiann-Shing

    2017-01-01

    The underlying pathology of cerebral microbleeds (CMBs) with mixed lobar and deep distribution remains contentious. The aim of this study was to correlate CMBs distribution to β-amyloid burden in patients with primary intracerebral hemorrhage (ICH). Fourty-seven ICH patients underwent magnetic resonance susceptibility-weighted imaging and 11C-Pittsburgh Compound B positron emission tomography. The amyloid burden was expressed as standardized uptake value ratio with reference to cerebellum, and presented as median (interquartile range). Patients were categorized into the lobar, mixed (both lobar and deep regions), and deep types of CMB. Comparing the lobar (17%), mixed (59.6%) and deep (23.4%) CMB types, the global amyloid burden was significantly higher in the mixed type than the deep type (1.10 [1.03–1.25] vs 1.00 [0.97–1.09], p = 0.011), but lower than in the lobar type (1.48 [1.18–1.50], p = 0.048). On multivariable analysis, the ratio of lobar to deep CMB number was positively correlated with global (p = 0.028) and occipital (p = 0.031) amyloid burden. In primary ICH, patients with lobar and mixed CMB types are associated with increased amyloid burden than patients with deep type. The ratio of lobar to deep CMB number is an independent indicator of cerebral β-amyloid deposition. PMID:28303922

  20. Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

    Science.gov (United States)

    Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

    2016-05-01

    The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

  1. Self-amplified photo-induced gap quenching in a correlated electron material

    Science.gov (United States)

    Mathias, S.; Eich, S.; Urbancic, J.; Michael, S.; Carr, A. V.; Emmerich, S.; Stange, A.; Popmintchev, T.; Rohwer, T.; Wiesenmayer, M.; Ruffing, A.; Jakobs, S.; Hellmann, S.; Matyba, P.; Chen, C.; Kipp, L.; Bauer, M.; Kapteyn, H. C.; Schneider, H. C.; Rossnagel, K.; Murnane, M. M.; Aeschlimann, M.

    2016-10-01

    Capturing the dynamic electronic band structure of a correlated material presents a powerful capability for uncovering the complex couplings between the electronic and structural degrees of freedom. When combined with ultrafast laser excitation, new phases of matter can result, since far-from-equilibrium excited states are instantaneously populated. Here, we elucidate a general relation between ultrafast non-equilibrium electron dynamics and the size of the characteristic energy gap in a correlated electron material. We show that carrier multiplication via impact ionization can be one of the most important processes in a gapped material, and that the speed of carrier multiplication critically depends on the size of the energy gap. In the case of the charge-density wave material 1T-TiSe2, our data indicate that carrier multiplication and gap dynamics mutually amplify each other, which explains--on a microscopic level--the extremely fast response of this material to ultrafast optical excitation.

  2. Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization

    Directory of Open Access Journals (Sweden)

    Zheng Li

    2016-07-01

    Full Text Available The ultrafast nuclear and electronic dynamics of protonated water clusters H+(H2On after extreme ultraviolet photoionization is investigated. In particular, we focus on cluster cations with n = 3, 6, and 21. Upon ionization, two positive charges are present in the cluster related to the excess proton and the missing electron, respectively. A correlation is found between the cluster's geometrical conformation and initial electronic energy with the size of the final fragments produced. For situations in which the electron hole and proton are initially spatially close, the two entities become correlated and separate in a time-scale of 20 to 40 fs driven by strong non-adiabatic effects.

  3. Electron Correlation Microscopy: A New Technique for Studying Local Atom Dynamics Applied to a Supercooled Liquid.

    Science.gov (United States)

    He, Li; Zhang, Pei; Besser, Matthew F; Kramer, Matthew Joseph; Voyles, Paul M

    2015-08-01

    Electron correlation microscopy (ECM) is a new technique that utilizes time-resolved coherent electron nanodiffraction to study dynamic atomic rearrangements in materials. It is the electron scattering equivalent of photon correlation spectroscopy with the added advantage of nanometer-scale spatial resolution. We have applied ECM to a Pd40Ni40P20 metallic glass, heated inside a scanning transmission electron microscope into a supercooled liquid to measure the structural relaxation time τ between the glass transition temperature T g and the crystallization temperature, T x . τ determined from the mean diffraction intensity autocorrelation function g 2(t) decreases with temperature following an Arrhenius relationship between T g and T g +25 K, and then increases as temperature approaches T x . The distribution of τ determined from the g 2(t) of single speckles is broad and changes significantly with temperature.

  4. Interplay between electron correlations and polar displacements in metallic SrEuMo2O6

    Science.gov (United States)

    Giovannetti, Gianluca; Puggioni, Danilo; Rondinelli, James M.; Capone, Massimo

    2016-03-01

    Using density functional theory and dynamical mean-field theory, we study the electronic properties of the proposed candidate polar metal SrEuMo2O6 . Its electronic structure shares similarities with centrosymmetric SrMoO3 and EuMoO3, from which it may be considered an ordered derivative, but polar displacements of the divalent cations and oxide anions lift inversion symmetry mediated by an anharmonic lattice interaction in the metallic state. We find that Hund's coupling promotes the effects of electronic correlations owing to the Mo4 + d2 electronic configuration, producing a correlated metallic phase far from the Mott state. The contraindication between metallicity and polar distortions is thereby alleviated in part through the renormalized quasiparticles, which are unable to fully screen the ordered local dipoles.

  5. Dynamic defect correlations dominate activated electronic transport in SrTiO3

    Science.gov (United States)

    Snijders, Paul C.; Şen, Cengiz; McConnell, Michael P.; Ma, Ying-Zhong; May, Andrew F.; Herklotz, Andreas; Wong, Anthony T.; Ward, T. Zac

    2016-07-01

    Strontium titanate (SrTiO3, STO) is a critically important material for the study of emergent electronic phases in complex oxides, as well as for the development of applications based on their heterostructures. Despite the large body of knowledge on STO, there are still many uncertainties regarding the role of defects in the properties of STO, including their influence on ferroelectricity in bulk STO and ferromagnetism in STO-based heterostructures. We present a detailed analysis of the decay of persistent photoconductivity in STO single crystals with defect concentrations that are relatively low but significantly affect their electronic properties. The results show that photo-activated electron transport cannot be described by a superposition of the properties due to independent point defects as current models suggest but is, instead, governed by defect complexes that interact through dynamic correlations. These results emphasize the importance of defect correlations for activated electronic transport properties of semiconducting and insulating perovskite oxides.

  6. Studies of electron correlation effects in multicharged ion atom collisions involving double capture

    Energy Technology Data Exchange (ETDEWEB)

    Stolterfoht, N.; Sommer, K.; Griffin, D.C.; Havener, C.C.; Huq, M.S.; Phaneuf, R.A.; Swenson, J.K.; Meyer, F.W.

    1988-01-01

    We review measurements of L-Coster Kronig and Auger electron production in slow, multicharged collision systems to study electron correlation effects in the process of double electron capture. The n/sup /minus/3/ law was confirmed for the production of the Coster-Kronig configurations 1s/sup 2/2pn/ell/ (n greater than or equal to 6) in O/sup 6 +/ + He collisions. Enhancement of high angular momentum /ell/ in specific 1s/sup 2/2pn/ell/ configurations was observed by means of high-resolution measurements of the Coster-Kronig lines. The importance of electron correlation effects in couplings of potential energy curves leading to the 1s/sup 2/2pn/ell/ configurations is verified by means of Landau-Zener model calculations. 32 refs., 4 figs.

  7. Strategies for Primary Care Stakeholders to Improve Electronic Health Records (EHRs).

    Science.gov (United States)

    Olayiwola, J Nwando; Rubin, Ashley; Slomoff, Theo; Woldeyesus, Tem; Willard-Grace, Rachel

    2016-01-01

    The use of electronic health records (EHRs) and the vendors that develop them have increased exponentially in recent years. While there continues to emerge literature on the challenges EHRs have created related to primary care provider satisfaction and workflow, there is sparse literature on the perspective of the EHR vendors themselves. We examined the role of EHR vendors in optimizing primary care practice through a qualitative study of vendor leadership and developers representing 8 companies. We found that EHR vendors apply a range of strategies to elicit feedback from their clinical users and to engage selected users in their development and design process, but priorities are heavily influenced by the macroenvironment and government regulations. To improve the "marriage" between primary care and the EHR vendor community, we propose 6 strategies that may be most impactful for primary care stakeholders seeking to influence EHR development processes. © Copyright 2016 by the American Board of Family Medicine.

  8. Implementing change in primary care practices using electronic medical records: a conceptual framework

    Directory of Open Access Journals (Sweden)

    Stuart Gail W

    2008-01-01

    Full Text Available Abstract Background Implementing change in primary care is difficult, and little practical guidance is available to assist small primary care practices. Methods to structure care and develop new roles are often needed to implement an evidence-based practice that improves care. This study explored the process of change used to implement clinical guidelines for primary and secondary prevention of cardiovascular disease in primary care practices that used a common electronic medical record (EMR. Methods Multiple conceptual frameworks informed the design of this study designed to explain the complex phenomena of implementing change in primary care practice. Qualitative methods were used to examine the processes of change that practice members used to implement the guidelines. Purposive sampling in eight primary care practices within the Practice Partner Research Network-Translating Researching into Practice (PPRNet-TRIP II clinical trial yielded 28 staff members and clinicians who were interviewed regarding how change in practice occurred while implementing clinical guidelines for primary and secondary prevention of cardiovascular disease and strokes. Results A conceptual framework for implementing clinical guidelines into primary care practice was developed through this research. Seven concepts and their relationships were modelled within this framework: leaders setting a vision with clear goals for staff to embrace; involving the team to enable the goals and vision for the practice to be achieved; enhancing communication systems to reinforce goals for patient care; developing the team to enable the staff to contribute toward practice improvement; taking small steps, encouraging practices' tests of small changes in practice; assimilating the electronic medical record to maximize clinical effectiveness, enhancing practices' use of the electronic tool they have invested in for patient care improvement; and providing feedback within a culture of

  9. The density matrix functional approach to electron correlation: Dynamic and nondynamic correlation along the full dissociation coordinate

    Energy Technology Data Exchange (ETDEWEB)

    Mentel, Ł. M.; Meer, R. van; Gritsenko, O. V. [Section Theoretical Chemistry, VU University, Amsterdam (Netherlands); Pohang University of Science and Technology, Pohang (Korea, Republic of); Baerends, E. J. [Section Theoretical Chemistry, VU University, Amsterdam (Netherlands); Pohang University of Science and Technology, Pohang (Korea, Republic of); Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

    2014-06-07

    For chemistry an accurate description of bond weakening and breaking is vital. The great advantage of density matrix functionals, as opposed to density functionals, is their ability to describe such processes since they naturally cover both nondynamical and dynamical correlation. This is obvious in the Löwdin-Shull functional, the exact natural orbital functional for two-electron systems. We present in this paper extensions of this functional for the breaking of a single electron pair bond in N-electron molecules, using LiH, BeH{sup +}, and Li{sub 2} molecules as prototypes. Attention is given to the proper formulation of the functional in terms of not just J and K integrals but also the two-electron L integrals (K integrals with a different distribution of the complex conjugation of the orbitals), which is crucial for the calculation of response functions. Accurate energy curves are obtained with extended Löwdin-Shull functionals along the complete dissociation coordinate using full CI calculations as benchmark.

  10. Correlative infrared–electron nanoscopy reveals the local structure–conductivity relationship in zinc oxide nanowires

    OpenAIRE

    Stiegler, J.M.; Tena-Zaera, R.; Idigoras, O.; Chuvilin, A.; Hillenbrand, R

    2012-01-01

    High-resolution characterization methods play a key role in the development, analysis and optimization of nanoscale materials and devices. Because of the various material properties, only a combination of different characterization techniques provides a comprehensive understanding of complex functional materials. Here we introduce correlative infrared–electron nanoscopy, a novel method yielding transmission electron microscope and infrared near-field images of one and the same nanostructure. ...

  11. Primary role of electron work function for evaluation of nanostructured titania implant surface against bacterial infection

    Energy Technology Data Exchange (ETDEWEB)

    Golda-Cepa, M., E-mail: golda@chemia.uj.edu.pl [Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow (Poland); Syrek, K. [Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow (Poland); Brzychczy-Wloch, M. [Department of Bacteriology, Microbial Ecology and Parasitology, Jagiellonian University Medical College, Czysta 18, 31-121 Krakow (Poland); Sulka, G.D. [Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow (Poland); Kotarba, A., E-mail: kotarba@chemia.uj.edu.pl [Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow (Poland)

    2016-09-01

    The electron work function as an essential descriptor for the evaluation of metal implant surfaces against bacterial infection is identified for the first time. Its validity is demonstrated on Staphylococcus aureus adhesion to nanostructured titania surfaces. The established correlation: work function–bacteria adhesion is of general importance since it can be used for direct evaluation of any electrically conductive implant surfaces. - Highlights: • The correlation between work function and bacteria adhesion was discovered. • The discovered correlation is rationalized in terms of electrostatic bacteria–surface repulsion. • The results provide basis for the simple evaluation of implant surfaces against infection.

  12. Electronic Band Structure of BaCo_{2}As_{2}: A Fully Doped Ferropnictide Analog with Reduced Electronic Correlations

    Directory of Open Access Journals (Sweden)

    N. Xu

    2013-01-01

    Full Text Available We report an investigation with angle-resolved photoemission spectroscopy of the Fermi surface and electronic band structure of BaCo_{2}As_{2}. Although its quasinesting-free Fermi surface differs drastically from that of its Fe-pnictide cousins, we show that the BaCo_{2}As_{2} system can be used as an approximation to the bare unoccupied band structure of the related BaFe_{2-x}Co_{x}As_{2} and Ba_{1-x}K_{x}Fe_{2}As_{2} compounds. However, our experimental results, in agreement with dynamical-mean-field-theory calculations, indicate that electronic correlations are much less important in BaCo_{2}As_{2} than in the ferropnictides. Our findings suggest that this effect is due to the increased filling of the electronic 3d shell in the presence of significant Hund’s exchange coupling.

  13. Electron--electron correlations assessed analyzing doubly differential angular distributions in double ionization of helium by proton impact

    Science.gov (United States)

    Ciappina, Marcelo; Schulz, Michael; Kirchner, Tom; Fischer, Daniel; Moshammer, Robert; Ullrich, Joachim

    2008-10-01

    Double ionization (DI) of helium by ion impact presents a singular scenario to study electron-electron correlation in atomic physics. Recent experimental data have revealed signatures of this feature in the doubly differential cross sections in terms of the angles of the two emitted electrons [1]. We present an exhaustive theoretical and experimental study of these cross sections, by disentangling the contribution of the different mechanisms that contribute to DI [2]. To this end, first order and higher order distorted wave theories are implemented jointly with the Monte Carlo Event Generator method (MCEG) [3]. This latter tool allows us to incorporate efficiently all the experimental conditions in the theoretical models. [1] M. Schulz et al, J. Phys. B 38, 1363-1370 (2005). [2] M. F. Ciappina et al, PRA (in preparation) (2008). [3] M. D"urr et al, Phys. Rev. A 75, 062708 (2007).

  14. Strongly correlated electrons at high pressure: an approach by inelastic X-Ray scattering; Electrons correles sous haute pression: une approche par diffusion inelastique des rayons X

    Energy Technology Data Exchange (ETDEWEB)

    Rueff, J.P

    2007-06-15

    Inelastic X-ray scattering (IXS) and associated methods has turn out to be a powerful alternative for high-pressure physics. It is an all-photon technique fully compatible with high-pressure environments and applicable to a vast range of materials. Standard focalization of X-ray in the range of 100 microns is typical of the sample size in the pressure cell. Our main aim is to provide an overview of experimental results obtained by IXS under high pressure in 2 classes of materials which have been at the origin of the renewal of condensed matter physics: strongly correlated transition metal oxides and rare-earth compounds. Under pressure, d and f-electron materials show behaviors far more complex that what would be expected from a simplistic band picture of electron delocalization. These spectroscopic studies have revealed unusual phenomena in the electronic degrees of freedom, brought up by the increased density, the changes in the charge-carrier concentration, the over-lapping between orbitals, and hybridization under high pressure conditions. Particularly we discuss about pressure induced magnetic collapse and metal-insulator transitions in 3d compounds and valence fluctuations phenomena in 4f and 5f compounds. Thanks to its superior penetration depth, chemical selectivity and resonant enhancement, resonant inelastic X-ray scattering has appeared extremely well suited to high pressure physics in strongly correlated materials. (A.C.)

  15. Study of quantum spin correlations of relativistic electron pairs - Testing nonlocality of relativistic quantum mechanics

    Energy Technology Data Exchange (ETDEWEB)

    Bodek, K.; Rozpędzik, D.; Zejma, J. [Jagiellonian University, Faculty of Physics, Astronomy and Applied Informatics, Reymonta 4, 30059 Kraków (Poland); Caban, P.; Rembieliński, J.; Włodarczyk, M. [University of Łódź, Faculty of Physics and Applied Informatics, Pomorska 149/153, 90236 Łódź (Poland); Ciborowski, J. [University of Warsaw, Faculty of Physics, Hoza 69, 00681 Warsaw (Poland); Enders, J.; Köhler, A. [Technische Universität Darmstadt, Institut für Kernphysik, Schlossgartenstraße 9, 64289 Darmstadt (Germany); Kozela, A. [Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, 31342 Kraków (Poland)

    2013-11-07

    The Polish-German project QUEST aims at studying relativistic quantum spin correlations of the Einstein-Rosen-Podolsky-Bohm type, through measurement of the correlation function and the corresponding probabilities for relativistic electron pairs. The results will be compared to theoretical predictions obtained by us within the framework of relativistic quantum mechanics, based on assumptions regarding the form of the relativistic spin operator. Agreement or divergence will be interpreted in the context of non-uniqueness of the relativistic spin operator in quantum mechanics as well as dependence of the correlation function on the choice of observables representing the spin. Pairs of correlated electrons will originate from the Mo/ller scattering of polarized 15 MeV electrons provided by the superconducting Darmstadt electron linear accelerator S-DALINAC, TU Darmstadt, incident on a Be target. Spin projections will be determined using the Mott polarimetry technique. Measurements (starting 2013) are planned for longitudinal and transverse beam polarizations and different orientations of the beam polarization vector w.r.t. the Mo/ller scattering plane. This is the first project to study relativistic spin correlations for particles with mass.

  16. Primary role of electron work function for evaluation of nanostructured titania implant surface against bacterial infection.

    Science.gov (United States)

    Golda-Cepa, M; Syrek, K; Brzychczy-Wloch, M; Sulka, G D; Kotarba, A

    2016-09-01

    The electron work function as an essential descriptor for the evaluation of metal implant surfaces against bacterial infection is identified for the first time. Its validity is demonstrated on Staphylococcus aureus adhesion to nanostructured titania surfaces. The established correlation: work function-bacteria adhesion is of general importance since it can be used for direct evaluation of any electrically conductive implant surfaces.

  17. The double ionization of H{sub 2} by fast electron impact: Influence of the final state electron-electron correlation

    Energy Technology Data Exchange (ETDEWEB)

    Chuluunbaatar, O., E-mail: chuka@jinr.ru; Gusev, A. A., E-mail: gooseff@jinr.ru [Joint Institute for Nuclear Research (Russian Federation); Joulakian, B. B., E-mail: boghos.joulakian@univ-lorraine.fr [Universite Paul Verlaine-Metz, Laboratoire de Physique Moleculaire et des Collisions, Institut Jean Barriol (France)

    2013-02-15

    We have determined fully differential cross sections of the (e, 3e) double ionization of H{sub 2} by employing correlated initial- and final-state wave functions. We have constructed for the description of the two slow ejected electrons a symmetrized product of a correlation function and two-center continuum wave functions, which fulfill the correct boundary conditions asymptotically up to the order O((kr){sup -2}). We have shown that the introduction of the correlated part of the final-state wave function improves the results on the (e, 3-1e) of H{sub 2}.

  18. Depletion of density of states near Fermi energy induced by disorder and electron correlation in alloys

    Science.gov (United States)

    Noh, Han-Jin; Nahm, Tschang-Uh; Kim, Jae-Young; Park, W.-G.; Oh, S.-J.; Hong, J.-P.; Kim, C.-O.

    2000-03-01

    We have performed high resolution photoemission study of substitutionally disordered alloys Cu-Pt, Cu-Pd, Cu-Ni, and Pd-Pt. The ratios between alloy spectra and pure metal spectra are found to have dips at the Fermi level when the residual resistivity is high and when rather strong repulsive electron-electron interaction is expected. This is in accordance with Altshuler and Aronov's model which predicts depletion of density of states at the Fermi level when both disorder and electron correlation are present.

  19. Dynamic correlation in the electron angular distribution in ionization of helium by ion impact

    Energy Technology Data Exchange (ETDEWEB)

    Monti, J M; Fojon, O A; Rivarola, R D [Instituto de Fisica Rosario (CONICET-UNR) and Facultad de Ciencias Exactas, IngenierIa y Agrimensura, Universidad Nacional de Rosario, Avenida Pellegrini 250, 2000 Rosario (Argentina); Hanssen, J, E-mail: rivarola@fceia.unr.edu.ar [Institut de Chimie, Physique et Materiaux, Laboratoire de Physique Moleculaire et des Collisions, Universite Paul Verlaine - Metz, 1 Bv. Arago, 57078 Metz Cedex 3 (France)

    2011-04-01

    Single ionization of helium by proton impact is investigated in terms of a four-body distorted wave model. In this approximation both electrons are considered as active, being one of them ionized whereas the other remains in a residual target bound state. The influence of dynamic correlation between electrons is investigated by comparison with a four-body uncorrelated distorted wave model. Double differential cross sections as a function of the emission angle for fixed electron energies and different collision energies are presented.

  20. Correlative In Vivo 2 Photon and Focused Ion Beam Scanning Electron Microscopy of Cortical Neurons

    Science.gov (United States)

    Maco, Bohumil; Holtmaat, Anthony; Cantoni, Marco; Kreshuk, Anna; Straehle, Christoph N.; Hamprecht, Fred A.; Knott, Graham W.

    2013-01-01

    Correlating in vivo imaging of neurons and their synaptic connections with electron microscopy combines dynamic and ultrastructural information. Here we describe a semi-automated technique whereby volumes of brain tissue containing axons and dendrites, previously studied in vivo, are subsequently imaged in three dimensions with focused ion beam scanning electron microcopy. These neurites are then identified and reconstructed automatically from the image series using the latest segmentation algorithms. The fast and reliable imaging and reconstruction technique avoids any specific labeling to identify the features of interest in the electron microscope, and optimises their preservation and staining for 3D analysis. PMID:23468982

  1. Correlative in vivo 2 photon and focused ion beam scanning electron microscopy of cortical neurons.

    Directory of Open Access Journals (Sweden)

    Bohumil Maco

    Full Text Available Correlating in vivo imaging of neurons and their synaptic connections with electron microscopy combines dynamic and ultrastructural information. Here we describe a semi-automated technique whereby volumes of brain tissue containing axons and dendrites, previously studied in vivo, are subsequently imaged in three dimensions with focused ion beam scanning electron microcopy. These neurites are then identified and reconstructed automatically from the image series using the latest segmentation algorithms. The fast and reliable imaging and reconstruction technique avoids any specific labeling to identify the features of interest in the electron microscope, and optimises their preservation and staining for 3D analysis.

  2. Concepts relating magnetic interactions, intertwined electronic orders, and strongly correlated superconductivity.

    Science.gov (United States)

    Davis, J C Séamus; Lee, Dung-Hai

    2013-10-29

    Unconventional superconductivity (SC) is said to occur when Cooper pair formation is dominated by repulsive electron-electron interactions, so that the symmetry of the pair wave function is other than an isotropic s-wave. The strong, on-site, repulsive electron-electron interactions that are the proximate cause of such SC are more typically drivers of commensurate magnetism. Indeed, it is the suppression of commensurate antiferromagnetism (AF) that usually allows this type of unconventional superconductivity to emerge. Importantly, however, intervening between these AF and SC phases, intertwined electronic ordered phases (IP) of an unexpected nature are frequently discovered. For this reason, it has been extremely difficult to distinguish the microscopic essence of the correlated superconductivity from the often spectacular phenomenology of the IPs. Here we introduce a model conceptual framework within which to understand the relationship between AF electron-electron interactions, IPs, and correlated SC. We demonstrate its effectiveness in simultaneously explaining the consequences of AF interactions for the copper-based, iron-based, and heavy-fermion superconductors, as well as for their quite distinct IPs.

  3. Quantum Chemistry on the time axis: electron correlations and rearrangements on femtosecond and attosecond scales

    CERN Document Server

    Nicolaides, Cleanthes A

    2015-01-01

    Recent developments toward the production and laboratory use of pulses of high intensity, and/or of very high frequency, and/or of ultrashort duration, make possible experiments which can produce time-resolved data on ultrafast transformations involving motions of electrons. The formulation, quantitative understanding and prediction of related new phenomena entail the possibility of computing and applying solutions of the many-electron time-dependent Schroedinger equation, for arbitrary electronic structures, including the dominant effects of Rydberg series, of multiply excited states and of the multi-channel continuous spectrum. To this purpose, we have proposed and applied to many prototypical cases the state-specific expansion approach (SSEA). (Mercouris, Komninos and Nicolaides, Adv. Quantum Chem. 60, 333 (2010)). The paper explains briefly the SSEA, and outlines four of its applications to recently formulated problems concerning time-resolved electronic processes, where electron correlations are crucial....

  4. Cluster randomized trials utilizing primary care electronic health records: methodological issues in design, conduct, and analysis (eCRT Study).

    Science.gov (United States)

    Gulliford, Martin C; van Staa, Tjeerd P; McDermott, Lisa; McCann, Gerard; Charlton, Judith; Dregan, Alex

    2014-06-11

    There is growing interest in conducting clinical and cluster randomized trials through electronic health records. This paper reports on the methodological issues identified during the implementation of two cluster randomized trials using the electronic health records of the Clinical Practice Research Datalink (CPRD). Two trials were completed in primary care: one aimed to reduce inappropriate antibiotic prescribing for acute respiratory infection; the other aimed to increase physician adherence with secondary prevention interventions after first stroke. The paper draws on documentary records and trial datasets to report on the methodological experience with respect to research ethics and research governance approval, general practice recruitment and allocation, sample size calculation and power, intervention implementation, and trial analysis. We obtained research governance approvals from more than 150 primary care organizations in England, Wales, and Scotland. There were 104 CPRD general practices recruited to the antibiotic trial and 106 to the stroke trial, with the target number of practices being recruited within six months. Interventions were installed into practice information systems remotely over the internet. The mean number of participants per practice was 5,588 in the antibiotic trial and 110 in the stroke trial, with the coefficient of variation of practice sizes being 0.53 and 0.56 respectively. Outcome measures showed substantial correlations between the 12 months before, and after intervention, with coefficients ranging from 0.42 for diastolic blood pressure to 0.91 for proportion of consultations with antibiotics prescribed, defining practice and participant eligibility for analysis requires careful consideration. Cluster randomized trials may be performed efficiently in large samples from UK general practices using the electronic health records of a primary care database. The geographical dispersal of trial sites presents a difficulty for

  5. Effects of electron correlations on transport properties of iron at Earth's core conditions.

    Science.gov (United States)

    Zhang, Peng; Cohen, R E; Haule, K

    2015-01-29

    Earth's magnetic field has been thought to arise from thermal convection of molten iron alloy in the outer core, but recent density functional theory calculations have suggested that the conductivity of iron is too high to support thermal convection, resulting in the investigation of chemically driven convection. These calculations for resistivity were based on electron-phonon scattering. Here we apply self-consistent density functional theory plus dynamical mean-field theory (DFT + DMFT) to iron and find that at high temperatures electron-electron scattering is comparable to the electron-phonon scattering, bringing theory into agreement with experiments and solving the transport problem in Earth's core. The conventional thermal dynamo picture is safe. We find that electron-electron scattering of d electrons is important at high temperatures in transition metals, in contrast to textbook analyses since Mott, and that 4s electron contributions to transport are negligible, in contrast to numerous models used for over fifty years. The DFT+DMFT method should be applicable to other high-temperature systems where electron correlations are important.

  6. Insight into the electron-positron correlations in metals through the looking glass

    Science.gov (United States)

    Rubaszek, Anna

    2016-05-01

    A semi-empirical analysis of the positron annihilation experimental spectra indicates for a strong sensitivity of the two-particle electron-positron (e-p) enhancement factor to the l=s, p, d, f character of the initial electronic state [1,2]. The essential discrepancy between the models consists in the dependence of the relevant correlation functions on the energy of the annihilating electron. The present contribution contains a theoretical study of the e-p enhancement factors for s, p, d and f states as a function of the electron energy. The slope of the resulting characteristics is directly related to the degree of localisation of the s, p, d and f electrons in the electron density of states. This effect occurs especially for d electrons in transition metals, in favour to the approach of Ref. [1]. The energy dependence of the two-particle correlation functions is also a source of controversy between various theoretical approaches. The energy dependent enhancement factors describe properly the positron interaction with delocalised s and p electrons, but this approach overestimates the high momentum components of the e-p momentum densities, dominated by the localised d and f states. On the contrary, the calculations that employ the energy averaged enhancement factors match better with experiment for localised d and f electrons, but they hardly reproduce experimental spectra for nearly-free electron populations. An attempt to visit two sides of the looking glass is made in the theory of the present work. The model combines the properties of both approaches. The resulting e-p momentum densities and enhancement factors are in good agreement with the experimental data for simple, noble and transition metals, both in the low and high momentum region.

  7. Electron correlation dynamics of strong-field double ionization of atoms below recollision threshold

    Energy Technology Data Exchange (ETDEWEB)

    Liu Yunquan; Gong Qihuang [Department of Physics and State Key Laboratory for Mesoscopic Physics, Peking University, Beijing 100871 (China); Ye Difa; Liu Jie [Center for Applied Physics and Technology, Peking University, 100084 Beijing (China); Rudenko, A; Tschuch, S; Duerr, M; Moshammer, R; Ullrich, J [Max-Planck-Institut fuer Kernphysik, D-69117 Heidelberg (Germany); Siegel, M; Morgner, U, E-mail: yunquan.liu@pku.edu.cn [Leibniz Universitaet Hannover, Welfengarten 1, D-30167 Hannover (Germany)

    2011-02-01

    In recent combined experimental and theoretical study we have explored nonsequential double ionization of neon and argon atoms in the infrared light field (800nm) below the recollision threshold. We find that the two-electron correlation dynamics depends on atomic structure- 'side-by-side emission' (correlation) for Ne and 'back-to-back emission' (anticorrelation) for argon atoms. This can be explained theoretically within our three dimensional classical model calculation including tunnelling effect. The multiple recollisions as well as recollision-induced-excitation-tunnelling (RIET) effect dominate the anticorrelation of argon, whereas the laser-assisted instantaneous recollision dominates the correlation of neon.

  8. Electron Correlation in Nonsequential Double Ionization of Helium by Two-Color Pulses

    Institute of Scientific and Technical Information of China (English)

    ZHOU Yue-Ming; LIAO Qing; HUANG Cheng; TONG Ai-Hong; LU Pei-Xiang

    2010-01-01

    @@ We investigate the momentum and energy correlations between the two electrons from nonsequential double ionization(NSDI)of helium by strong two-color pulses with the classical three-dimensional ensemble model.The correlated momentum distribution in the direction parallel to the laser field exhibits an arc-like structure and the sum-energy spectrum shows a sharp peak for the NSDI of helium in the two-color fields.Back analysis reveals that the narrow time interval during which recollisions occur,the low returning energy and the short time delay between recollision and double ionization lead to the novel momentum and energy correlations.

  9. Extending the random-phase approximation for electronic correlation energies: the renormalized adiabatic local density approximation

    DEFF Research Database (Denmark)

    Olsen, Thomas; Thygesen, Kristian S.

    2012-01-01

    while chemical bond strengths and absolute correlation energies are systematically underestimated. In this work we extend the RPA by including a parameter-free renormalized version of the adiabatic local-density (ALDA) exchange-correlation kernel. The renormalization consists of a (local) truncation...... of the ALDA kernel for wave vectors q > 2kF, which is found to yield excellent results for the homogeneous electron gas. In addition, the kernel significantly improves both the absolute correlation energies and atomization energies of small molecules over RPA and ALDA. The renormalization can...

  10. Childhood obesity trends from primary care electronic health records in England between 1994 and 2013: population-based cohort study

    NARCIS (Netherlands)

    Jaarsveld, C.H.M. van; Gulliford, M.C.

    2015-01-01

    OBJECTIVE: This study aimed to use primary care electronic health records to evaluate the prevalence of overweight and obesity in 2-15-year-old children in England and compare trends over the last two decades. DESIGN: Cohort study of primary care electronic health records. SETTING: 375 general

  11. Childhood obesity trends from primary care electronic health records in England between 1994 and 2013: population-based cohort study

    NARCIS (Netherlands)

    Jaarsveld, C.H.M. van; Gulliford, M.C.

    2015-01-01

    OBJECTIVE: This study aimed to use primary care electronic health records to evaluate the prevalence of overweight and obesity in 2-15-year-old children in England and compare trends over the last two decades. DESIGN: Cohort study of primary care electronic health records. SETTING: 375 general pract

  12. System for electronic transformation and geographic correlation of satellite television information. [cloud cover photography

    Science.gov (United States)

    Dubenskiy, V. P.; Nemkovskiy, B. L.; Rodionov, B. N.

    1974-01-01

    An electronic transformation and correlation system has been developed for the Meteor space weather system which provides transformation and scaling of the original picture, accounts for satellite flight altitude and inclinations of the optical axes of the transmitting devices, and simultaneously superposes the geographical coordinate grid on the transformed picture.

  13. Electronic Properties of Tin and Bismuth from Angular Correlation of Annihilation Photons

    DEFF Research Database (Denmark)

    Mogensen, O.E.; Trumpy, Georg

    1969-01-01

    ) deformed bismuth. For both metals, the single-crystal angular-correlation curves lie near to the free-electron parabola. The tin curves show more anisotropy than the bismuth curves. An important result is the clear anisotropy found in the high-momentum part of the curves—the tails—for both metals. Little...

  14. Decorrelation and fringe visibility: On the limiting behavior of varous electronic speckle pattern correlation interferometers

    DEFF Research Database (Denmark)

    Owner-Petersen, Mette

    1996-01-01

    I discuss the behavior of fringe formation in image-plane electronic speckle-pattern correlation interferometers as the limit of total decorrelation is approached. The interferometers are supposed to operate in the difference mode. The effect of decorrelation will be a decrease in fringe visibility...

  15. Electron Correlation Effects on the Longitudinal Polarizabilities and Second Hyperpolarizabilities of Polyenes: A Finite Field Study

    Directory of Open Access Journals (Sweden)

    Qingxu Li

    2014-01-01

    perturbation theory and coupled cluster with singles and doubles method. Calculations with density functional theory are also made to compare with wave-function based methods. Our study shows that electron correlation reduces linear longitudinal polarizability and enhances longitudinal second hyperpolarizability for short polyenes, but the effects decrease as the chain increases; choosing appropriate basis sets is important when quantitative results are required.

  16. Visualizing viral protein structures in cells using genetic probes for correlated light and electron microscopy.

    Science.gov (United States)

    Ou, Horng D; Deerinck, Thomas J; Bushong, Eric; Ellisman, Mark H; O'Shea, Clodagh C

    2015-11-15

    Structural studies of viral proteins most often use high-resolution techniques such as X-ray crystallography, nuclear magnetic resonance, single particle negative stain, or cryo-electron microscopy (EM) to reveal atomic interactions of soluble, homogeneous viral proteins or viral protein complexes. Once viral proteins or complexes are separated from their host's cellular environment, their natural in situ structure and details of how they interact with other cellular components may be lost. EM has been an invaluable tool in virology since its introduction in the late 1940's and subsequent application to cells in the 1950's. EM studies have expanded our knowledge of viral entry, viral replication, alteration of cellular components, and viral lysis. Most of these early studies were focused on conspicuous morphological cellular changes, because classic EM metal stains were designed to highlight classes of cellular structures rather than specific molecular structures. Much later, to identify viral proteins inducing specific structural configurations at the cellular level, immunostaining with a primary antibody followed by colloidal gold secondary antibody was employed to mark the location of specific viral proteins. This technique can suffer from artifacts in cellular ultrastructure due to compromises required to provide access to the immuno-reagents. Immunolocalization methods also require the generation of highly specific antibodies, which may not be available for every viral protein. Here we discuss new methods to visualize viral proteins and structures at high resolutions in situ using correlated light and electron microscopy (CLEM). We discuss the use of genetically encoded protein fusions that oxidize diaminobenzidine (DAB) into an osmiophilic polymer that can be visualized by EM. Detailed protocols for applying the genetically encoded photo-oxidizing protein MiniSOG to a viral protein, photo-oxidation of the fusion protein to yield DAB polymer staining, and

  17. A correlative optical microscopy and scanning electron microscopy approach to locating nanoparticles in brain tumors.

    Science.gov (United States)

    Kempen, Paul J; Kircher, Moritz F; de la Zerda, Adam; Zavaleta, Cristina L; Jokerst, Jesse V; Mellinghoff, Ingo K; Gambhir, Sanjiv S; Sinclair, Robert

    2015-01-01

    The growing use of nanoparticles in biomedical applications, including cancer diagnosis and treatment, demands the capability to exactly locate them within complex biological systems. In this work a correlative optical and scanning electron microscopy technique was developed to locate and observe multi-modal gold core nanoparticle accumulation in brain tumor models. Entire brain sections from mice containing orthotopic brain tumors injected intravenously with nanoparticles were imaged using both optical microscopy to identify the brain tumor, and scanning electron microscopy to identify the individual nanoparticles. Gold-based nanoparticles were readily identified in the scanning electron microscope using backscattered electron imaging as bright spots against a darker background. This information was then correlated to determine the exact location of the nanoparticles within the brain tissue. The nanoparticles were located only in areas that contained tumor cells, and not in the surrounding healthy brain tissue. This correlative technique provides a powerful method to relate the macro- and micro-scale features visible in light microscopy with the nanoscale features resolvable in scanning electron microscopy.

  18. Electron correlation in two-photon double ionization of helium from attosecond to FEL pulses

    Energy Technology Data Exchange (ETDEWEB)

    Collins, Lee [Los Alamos National Laboratory

    2009-01-01

    We investigate the role of electron correlation in the two-photon double ionization of helium for ultrashort pulses in the extreme ultraviolet (XUV) regime with durations ranging from a hundred attoseconds to a few femtoseconds. We perform time-dependent ab initio calculations for pulses with mean frequencies in the so-called 'sequential' regime ({Dirac_h}{omega} > 54.4 eV). Electron correlation induced by the time correlation between emission events manifests itself in the angular distribution of the ejected electrons, which strongly depends on the energy sharing between them. We show that for ultrashort pulses two-photon double ionization probabilities scale non-uniformly with pulse duration depending on the energy sharing between the electrons. Most interestingly we find evidence for an interference between direct ('nonsequential') and indirect ('sequential') double photoionization with intermediate shake-up states, the strength of which is controlled by the pulse duration. This observation may provide a route towards measuring the pulse duration of x-ray free-electron laser (XFEL) pulses.

  19. The effects of local correlations on the electronic structure of FeSe

    Science.gov (United States)

    Watson, Matthew; Kim, Timur; Haghighirad, Amir; Coldea, Amalia

    FeSe is structurally the simplest of Fe-based superconductors, but its complex and unique properties pose important theoretical questions. One important aspect of the physics of FeSe is the understanding of the strength and effects of electronic correlations. In order to explore this, we have performed angle-resolved photo-emission spectroscopy (ARPES) measurements on high quality bulk single crystals of FeSe over a wide range of binding energies, in different scattering geometries and with varying incident photon energies, analysing the quasiparticle renormalisations, scattering rates and degree of coherence. We find that FeSe exhibits moderately strong, orbital-dependent correlation effects which are understood to arise primarily due to local electron-electron interactions on the Fe sites. We conclude that electronic correlations constitute a key ingredient in understanding the electronic structure of FeSe. Part of this work was supported by EPSRC, UK (EP/I004475/1, EP/I017836/1). We thank Diamond Light Source for access to Beamline I05.

  20. Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems

    CERN Document Server

    Flick, Johannes; Ruggenthaler, Michael; Rubio, Angel

    2016-01-01

    In this work, we illustrate the recently introduced concept of the cavity Born-Oppenheimer approximation for correlated electron-nuclear-photon problems in detail. We demonstrate how an expansion in terms of conditional electronic and photon-nuclear wave functions accurately describes eigenstates of strongly correlated light-matter systems. For a GaAs quantum ring model in resonance with a photon mode we highlight how the ground-state electronic potential-energy surface changes the usual harmonic potential of the free photon mode to a dressed mode with a double-well structure. This change is accompanied by a splitting of the electronic ground-state density. For a model where the photon mode is in resonance with a vibrational transition, we observe in the excited-state electronic potential-energy surface a splitting from a single minimum to a double minimum. Furthermore, for a time-dependent setup, we show how the dynamics in correlated light-matter systems can be understood in terms of population transfer bet...

  1. Correlated micro-photoluminescence and electron microscopy studies of the same individual heterostructured semiconductor nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Todorovic, J; Van Helvoort, A T J [Department of Physics, Norwegian University of Science and Technology, NO-7491, Trondheim (Norway); Moses, A F; Karlberg, T; Olk, P; Dheeraj, D L; Fimland, B O; Weman, H, E-mail: a.helvoort@ntnu.no [Department of Electronics and Telecommunications, Norwegian University of Science and Technology, NO-7491, Trondheim (Norway)

    2011-08-12

    To correlate optical properties to structural characteristics, we developed a robust strategy for characterizing the same individual heterostructured semiconductor nanowires (NWs) by alternating low temperature micro-photoluminescence ({mu}-PL), low voltage scanning (transmission) electron microscopy and conventional transmission electron microscopy. The NWs used in this work were wurtzite GaAs core with zinc blende GaAsSb axial insert and AlGaAs radial shell grown by molecular beam epitaxy. The series of experiments demonstrated that high energy (200 kV) electrons are detrimental for the optical properties, whereas medium energy (5-30 kV) electrons do not affect the PL response. Thus, such medium energy electrons can be used to select NWs for correlated optical-structural studies prior to {mu}-PL or in NW device processing. The correlation between the three main {mu}-PL bands and crystal phases of different compositions, present in this heterostructure, is demonstrated for selected NWs. The positions where a NW fractures during specimen preparation can considerably affect the PL spectra of the NW. The effects of crystal-phase variations and lattice defects on the optical properties are discussed. The established strategy can be applied to other nanosized electro-optical materials, and other characterization tools can be incorporated into this routine.

  2. [Perceptions on electronic prescribing by primary care physicians in madrid healthcare service].

    Science.gov (United States)

    Villímar Rodríguez, A I; Gangoso Fermoso, A B; Calvo Pita, C; Ariza Cardiel, G

    To investigate the opinion of Primary Care physicians regarding electronic prescribing. Descriptive study by means of a questionnaire sent to 527 primary care physicians. June 2014. The questionnaire included closed questions about interest shown, satisfaction, benefits, weaknesses, and barriers, and one open question about difficulties, all of them referred to electronic prescribing. Satisfaction was measured using 1-10 scale, and benefits, weaknesses, and barriers were evaluated by a 5-ítems Likert scale. Interest was measured using both methods. The questionnaire was sent by e-mail for on line response through Google Drive® tool. A descriptive statistical analysis was performed. The response rate was 47% (248/527). Interest shown was 8.7 (95% CI; 8.5-8.9) and satisfaction was 7.9 (95% CI; 7.8-8). The great majority 87.9% (95% CI; 83.8-92%) of respondents used electronic prescribing where possible. Most reported benefits were: 73.4% (95% CI; 67.8-78.9%) of respondents considered that electronic prescribing facilitated medication review, and 59.3% (95% CI; 53.1-65.4) of them felt that it reduced bureaucratic burden. Among the observed weaknesses, they highlighted the following: 87.9% (95% CI; 83.8-92%) of respondents believed specialist care physicians should also be able to use electronic prescribing. Concerning to barriers: 30.2% (95% CI; 24.5-36%) of respondents think that entering a patient into the electronic prescribing system takes too much time, and 4% (95% CI; 1.6-6.5%) of them perceived the application as difficult to use. Physicians showed a notable interest in using electronic prescribing and high satisfaction with the application performance. Copyright © 2016 SECA. Publicado por Elsevier España, S.L.U. All rights reserved.

  3. Black Box Real-Time Transient Absorption Spectroscopy and Electron Correlation

    Science.gov (United States)

    Parkhill, John

    2017-06-01

    We introduce an atomistic, all-electron, black-box electronic structure code to simulate transient absorption (TA) spectra and apply it to simulate pyrazole and a GFP- chromophore derivative1. The method is an application of OSCF2, our dissipative exten- sion of time-dependent density-functional theory. We compare our simulated spectra directly with recent ultra-fast spectroscopic experiments. We identify features in the TA spectra to Pauli-blocking which may be missed without a first-principles model. An important ingredient in this method is the stationary-TDDFT correction scheme recently put forwards by Fischer, Govind, and Cramer which allows us to overcome a limitation of adiabatic TDDFT. We demonstrate that OSCF2 is able to reproduce the energies of bleaches and induced absorptions, as well as the decay of the transient spectrum, with only the molecular structure as input. We show that the treatment of electron correlation is the biggest hurdle for TA simulations, which motivates the second half of the talk a new method for realtime electron correlation. We continue to derive and propagate self-consistent electronic dynamics. Extending our derivation of OSCF2 to include electron correlation we obtain a non-linear correlated one-body equation of motion which corrects TDHF. Similar equations are known in quantum kinetic theory, but rare in electronic structure. We introduce approximations that stabilize the theory and reduce its computational cost. We compare the resulting dynamics with well-known exact and approximate theories showing improvements over TDHF. When propagated EE2 changes occupation numbers like exact theory, an important feature missing from TDHF or TDDFT. We introduce a rotating wave approximation to reduce the scaling of the model to O(N^4), and enable propagation on realistically large systems. The equation-of-motion does not rely on a pure-state model for the electronic state, and could be used to study the relationship between electron

  4. Micro through nanostructure investigations of polycrystalline CdTe: Correlations with processing and electronic structures

    Energy Technology Data Exchange (ETDEWEB)

    Levi, D.H.; Moutinho, H.R.; Hasoon, F.A.; Keyes, B.M.; Ahrenkiel, R.K.; Al-Jassim, M.; Kazmerski, L.L. [National Renewable Energy Lab., Golden, CO (United States); Birkmire, R.W. [Univ. of Delaware, Newark, DE (United States). Inst. of Energy Conversion

    1994-12-31

    This paper provides first-time correlations of the nanoscale physical structure with the macroscale electronic and optical properties of CdTe/CdS thin films for several standard deposition techniques. Atomic force microscopy (AFM) was used to determine the micro and nanostructures of polycrystalline CdTe thin films used in photovoltaic (PV) cell fabrication. Photoluminescence (PL) was used to determine band gap, relative defect density, and photoexcited carrier lifetime. Nanostructural features (nanograins), beyond the spatial resolution of conventional scanning electron microscopy (SEM), were observed and characterized in as-deposited CdTe. The correlations of the proximal probe measurements of the physical structure with the optically determined electronic properties were used to show the effects of the chemical and heat processing, directly and conclusively. A particularly striking effect with important implications for PV applications is the diffusion of sulfur across the CdTe/CdS interface during heat treatment.

  5. First principles electron-correlated calculations of optical absorption in magnesium clusters

    CERN Document Server

    Shinde, Ravindra

    2015-01-01

    In this paper we report the calculations of linear optical absorption spectra of various isomers of magnesium clusters Mg$_{n}$ (n=2--5) involving valence transitions, performed using the large-scale all-electron configuration interaction (CI) methodology. First, geometries of several low-lying isomers of each cluster were optimized at the coupled-cluster singles doubles (CCSD) level of theory. These geometries were subsequently employed to perform ground and excited state calculations on these systems using the multi-reference singles-doubles configuration-interaction (MRSDCI) approach, which includes electron correlation effects at a sophisticated level. Resultant CI wave functions were used to compute the optical absorption spectra within the electric-dipole approximation. Our results on magnesium dimer (Mg$_{2}$) isomer are in excellent agreement with the experiments as far as oscillator strengths, and excitation energies are concerned. Owing to a better description of electron-correlation effects, these ...

  6. 2012 CORRELATED ELECTRON SYSTEMS GRC AND GRS, JUNE 23-29, 2012

    Energy Technology Data Exchange (ETDEWEB)

    Kivelson, Steven

    2012-06-29

    The 2012 Gordon Conference on Correlated Electron Systems will present cutting-edge research on emergent properties arising from strong electronic correlations. While we expect the discussion at the meeting to be wide-ranging, given the breadth of the title subject matter, we have chosen several topics to be the particular focus of the talks. These are New Developments in Single and Bilayer Graphene, Topological States of Matter, including Topological Insulators and Spin Liquids, the Interplay Between Magnetism and Unconventional Superconductivity, and Quantum Critical Phenomena in Metallic Systems. We also plan to have shorter sessions on Systems Far From Equilibrium, Low Dimensional Electron Fluids, and New Directions (which will primarily focus on new experimental methodologies and their interpretation).

  7. Correlated fluorescence and 3D electron microscopy with high sensitivity and spatial precision

    Science.gov (United States)

    Kukulski, Wanda; Schorb, Martin; Welsch, Sonja; Picco, Andrea

    2011-01-01

    Correlative electron and fluorescence microscopy has the potential to elucidate the ultrastructural details of dynamic and rare cellular events, but has been limited by low precision and sensitivity. Here we present a method for direct mapping of signals originating from ∼20 fluorescent protein molecules to 3D electron tomograms with a precision of less than 100 nm. We demonstrate that this method can be used to identify individual HIV particles bound to mammalian cell surfaces. We also apply the method to image microtubule end structures bound to mal3p in fission yeast, and demonstrate that growing microtubule plus-ends are flared in vivo. We localize Rvs167 to endocytic sites in budding yeast, and show that scission takes place halfway through a 10-s time period during which amphiphysins are bound to the vesicle neck. This new technique opens the door for direct correlation of fluorescence and electron microscopy to visualize cellular processes at the ultrastructural scale. PMID:21200030

  8. Correlation between Soil Transmitted Helminth Infection and Eosinophil Levels among Primary School Children in Medan.

    Science.gov (United States)

    Darlan, Dewi Masyithah; Tala, Zaimah Z; Amanta, Cellya; Warli, Syah Mirsya; Arrasyid, Nurfida K

    2017-04-15

    Soil Transmitted Helminth infection is one of most prevalent health problems worldwide, especially in environments with poor sanitation. Based on World Health Organisation (WHO) data, more than 2 billion people, or 24% of the world's population, are infected with intestinal parasite. The highest prevalence is located in areas of poor sanitation and unsafe water supplies. In Indonesia, the prevalence of parasite infections is 15% of the entire population. The purpose of this study was to determine the relationship between Soil Transmitted Helminth infection on levels of eosinophils among primary school children. In addition, this study also aimed to determine the prevalence of different types of worm infections and the levels of eosinophils in children infected with worms. This study was analytic observational using a cross-sectional method. The sampling technique was consecutive and in total 132 samples was obtained. The study involved primary school children in Amplas Medan and Hamparan Perak, Deli Serdang through May to October 2016. Univariate analysis was performed to determine STH infection prevalence and bivariate analysis was used to find the correlation between STH infection and eosinophil levels through a Chi square (χ(2)) test. The results showed that the prevalence of Soil Transmitted Helminth was 7.6%. The most common types of STH infection were 3.8% with Trichuris trichiura and 3% with Ascaris lumbricoides. A significant correlation was found between Parasite infection and eosinophil levels (Contingency Coefficient (C) = 0.2, χ(2) = 5.3, p = 0.021) and the risk of STH infection that caused eosinophilia or increased eosinophil levels in the children with a Prevalence Ratio (PR) of 1.56 (Confidence Interval (CI) 95%: 1.10-2.22). It is recommended that schools at similar risk improve and maintain hygiene and healthy behaviour in the school environment and that parents and teachers pay greater attention to the cleanliness of their children.

  9. Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules.

    Science.gov (United States)

    Liu, C; Liu, J; Yao, Y X; Wu, P; Wang, C Z; Ho, K M

    2016-10-11

    We recently proposed the correlation matrix renormalization (CMR) theory to treat the electronic correlation effects [Phys. Rev. B 2014, 89, 045131 and Sci. Rep. 2015, 5, 13478] in ground state total energy calculations of molecular systems using the Gutzwiller variational wave function (GWF). By adopting a number of approximations, the computational effort of the CMR can be reduced to a level similar to Hartree-Fock calculations. This paper reports our recent progress in minimizing the error originating from some of these approximations. We introduce a novel sum-rule correction to obtain a more accurate description of the intersite electron correlation effects in total energy calculations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.

  10. Can X-ray constrained Hartree-Fock wavefunctions retrieve electron correlation?

    Science.gov (United States)

    Genoni, Alessandro; Dos Santos, Leonardo H R; Meyer, Benjamin; Macchi, Piero

    2017-03-01

    The X-ray constrained wavefunction (XC-WF) method proposed by Jayatilaka [Jayatilaka & Grimwood (2001) ▸, Acta Cryst. A57, 76-86] has attracted much attention because it represents a possible third way of theoretically studying the electronic structure of atoms and molecules, combining features of the more popular wavefunction- and DFT-based approaches. In its original formulation, the XC-WF technique extracts statistically plausible wavefunctions from experimental X-ray diffraction data of molecular crystals. A weight is used to constrain the pure Hartree-Fock solution to the observed X-ray structure factors. Despite the wavefunction being a single Slater determinant, it is generally assumed that its flexibility could guarantee the capture, better than any other experimental model, of electron correlation effects, absent in the Hartree-Fock Hamiltonian but present in the structure factors measured experimentally. However, although the approach has been known for long time, careful testing of this fundamental hypothesis is still missing. Since a formal demonstration is impossible, the validation can only be done heuristically and, to accomplish this task, X-ray constrained Hartree-Fock calculations have been performed using structure factor amplitudes computed at a very high correlation level (coupled cluster) for selected molecules in isolation, in order to avoid the perturbations due to intermolecular interactions. The results show that a single-determinant XC-WF is able to capture the electron correlation effects only partially. The largest amount of electron correlation is extracted when: (i) a large external weight is used (much larger than what has normally been used in XC-WF calculations using experimental data); and (ii) the high-order reflections, which carry less information on the electron correlation, are down-weighted (or even excluded), otherwise they would bias the fitting towards the unconstrained Hartree-Fock wavefunction.

  11. Can X-ray constrained Hartree–Fock wavefunctions retrieve electron correlation?

    Directory of Open Access Journals (Sweden)

    Alessandro Genoni

    2017-03-01

    Full Text Available The X-ray constrained wavefunction (XC-WF method proposed by Jayatilaka [Jayatilaka & Grimwood (2001, Acta Cryst. A57, 76–86] has attracted much attention because it represents a possible third way of theoretically studying the electronic structure of atoms and molecules, combining features of the more popular wavefunction- and DFT-based approaches. In its original formulation, the XC-WF technique extracts statistically plausible wavefunctions from experimental X-ray diffraction data of molecular crystals. A weight is used to constrain the pure Hartree–Fock solution to the observed X-ray structure factors. Despite the wavefunction being a single Slater determinant, it is generally assumed that its flexibility could guarantee the capture, better than any other experimental model, of electron correlation effects, absent in the Hartree–Fock Hamiltonian but present in the structure factors measured experimentally. However, although the approach has been known for long time, careful testing of this fundamental hypothesis is still missing. Since a formal demonstration is impossible, the validation can only be done heuristically and, to accomplish this task, X-ray constrained Hartree–Fock calculations have been performed using structure factor amplitudes computed at a very high correlation level (coupled cluster for selected molecules in isolation, in order to avoid the perturbations due to intermolecular interactions. The results show that a single-determinant XC-WF is able to capture the electron correlation effects only partially. The largest amount of electron correlation is extracted when: (i a large external weight is used (much larger than what has normally been used in XC-WF calculations using experimental data; and (ii the high-order reflections, which carry less information on the electron correlation, are down-weighted (or even excluded, otherwise they would bias the fitting towards the unconstrained Hartree–Fock wavefunction.

  12. Can X-ray constrained Hartree–Fock wavefunctions retrieve electron correlation?

    Science.gov (United States)

    Genoni, Alessandro; Dos Santos, Leonardo H. R.; Meyer, Benjamin; Macchi, Piero

    2017-01-01

    The X-ray constrained wavefunction (XC-WF) method proposed by Jayatilaka [Jayatilaka & Grimwood (2001) ▸, Acta Cryst. A57, 76–86] has attracted much attention because it represents a possible third way of theoretically studying the electronic structure of atoms and molecules, combining features of the more popular wavefunction- and DFT-based approaches. In its original formulation, the XC-WF technique extracts statistically plausible wavefunctions from experimental X-ray diffraction data of molecular crystals. A weight is used to constrain the pure Hartree–Fock solution to the observed X-ray structure factors. Despite the wavefunction being a single Slater determinant, it is generally assumed that its flexibility could guarantee the capture, better than any other experimental model, of electron correlation effects, absent in the Hartree–Fock Hamiltonian but present in the structure factors measured experimentally. However, although the approach has been known for long time, careful testing of this fundamental hypothesis is still missing. Since a formal demonstration is impossible, the validation can only be done heuristically and, to accomplish this task, X-ray constrained Hartree–Fock calculations have been performed using structure factor amplitudes computed at a very high correlation level (coupled cluster) for selected molecules in isolation, in order to avoid the perturbations due to intermolecular interactions. The results show that a single-determinant XC-WF is able to capture the electron correlation effects only partially. The largest amount of electron correlation is extracted when: (i) a large external weight is used (much larger than what has normally been used in XC-WF calculations using experimental data); and (ii) the high-order reflections, which carry less information on the electron correlation, are down-weighted (or even excluded), otherwise they would bias the fitting towards the unconstrained Hartree–Fock wavefunction. PMID:28250952

  13. Design study of primary ion provider for relativistic heavy ion collider electron beam ion source.

    Science.gov (United States)

    Kondo, K; Kanesue, T; Tamura, J; Okamura, M

    2010-02-01

    Brookhaven National Laboratory has developed the new preinjector system, electron beam ion source (EBIS) for relativistic heavy ion collider (RHIC) and National Aeronautics and Space Administration Space Radiation Laboratory. Design of primary ion provider is an essential problem since it is required to supply beams with different ion species to multiple users simultaneously. The laser ion source with a defocused laser can provide a low charge state and low emittance ion beam, and is a candidate for the primary ion source for RHIC-EBIS. We show a suitable design with appropriate drift length and solenoid, which helps to keep sufficient total charge number with longer pulse length. The whole design of primary ion source, as well as optics arrangement, solid targets configuration and heating about target, is presented.

  14. Quantum Interferometry and Correlated Two-Electron Wave-Packet Observation in Helium

    CERN Document Server

    Ott, Christian; Raith, Philipp; Meyer, Kristina; Laux, Martin; Zhang, Yizhu; Hagstotz, Steffen; Ding, Thomas; Heck, Robert; Pfeifer, Thomas

    2012-01-01

    The concerted motion of two or more bound electrons governs atomic and molecular non-equilibrium processes and chemical reactions. It is thus a long-standing scientific dream to measure the dynamics of two bound correlated electrons in the quantum regime. Quantum wave packets were previously observed for single-active electrons on their natural attosecond timescales. However, at least two active electrons and a nucleus are required to address the quantum three-body problem. This situation is realized in the helium atom, but direct time-resolved observation of two-electron wave-packet motion remained an unaccomplished challenge. Here, we measure a 1.2-femtosecond quantum beating among low-lying doubly-excited states in helium to evidence a correlated two-electron wave packet. Our experimental method combines attosecond transient-absorption spectroscopy at unprecedented high spectral resolution (20 meV near 60 eV) with an intensity-tuneable visible laser field to couple the quantum states from the perturbative ...

  15. Seasonal rates of benthic primary production in a Greenland fjord measured by aquatic eddy correlation

    DEFF Research Database (Denmark)

    M. Attard, Karl; Glud, Ronnie; McGinnis, Daniel F.

    2014-01-01

    We present the first year-round estimates of benthic primary production at four contrasting shallow (3–22 m depth) benthic habitats in a southwest Greenland fjord. In situ measurements were performed using the noninvasive aquatic eddy-correlation (EC) oxygen (O2) flux method. A series of high......-quality multiple-day EC data sets document the presence of a year-round productive benthic phototrophic community. The shallow-water sites were on average autotrophic during the spring and summer months, up to 43.6 mmol O2 m22 d21, and heterotrophic or close to metabolic balance during the autumn and winter....... Substantial benthic gross primary production (GPP) was measured year-round. The highest GPP rates were measured during the spring, up to 5.7 mmol O2 m22 h21 (136.8 mmol O2 m22 d21), and even at low light levels (, 80 mmol quanta m22 s21) during late autumn and winter we measured rates of up to 1.8 mmol O2 m22...

  16. Correlates of perceptual awareness in human primary auditory cortex revealed by an informational masking experiment.

    Science.gov (United States)

    Wiegand, Katrin; Gutschalk, Alexander

    2012-05-15

    The presence of an auditory event may remain undetected in crowded environments, even when it is well above the sensory threshold. This effect, commonly known as informational masking, allows for isolating neural activity related to perceptual awareness, by comparing repetitions of the same physical stimulus where the target is either detected or not. Evidence from magnetoencephalography (MEG) suggests that auditory-cortex activity in the latency range 50-250 ms is closely coupled with perceptual awareness. Here, BOLD fMRI and MEG were combined to investigate at which stage in the auditory cortex neural correlates of conscious auditory perception can be observed. Participants were asked to indicate the perception of a regularly repeating target tone, embedded within a random multi-tone masking background. Results revealed widespread activation within the auditory cortex for detected target tones, which was delayed but otherwise similar to the activation of an unmasked control stimulus. The contrast of detected versus undetected targets revealed activity confined to medial Heschl's gyrus, where the primary auditory cortex is located. These results suggest that activity related to conscious perception involves the primary auditory cortex and is not restricted to activity in secondary areas.

  17. Neoadjuvant radiation in primary extremity liposarcoma: correlation of MRI features with histopathology

    Energy Technology Data Exchange (ETDEWEB)

    Wortman, Jeremy R. [Harvard Medical School, Department of Radiology, Brigham and Women' s Hospital, Boston, MA (United States); Tirumani, Sree Harsha; Shinagare, Atul B.; Jagannathan, Jyothi P.; Ramaiya, Nikhil H. [Harvard Medical School, Department of Radiology, Brigham and Women' s Hospital, Boston, MA (United States); Harvard Medical School, Department of Imaging, Dana-Farber Cancer Institute, Boston, MA (United States); Tirumani, Harika [Harvard Medical School, Department of Imaging, Dana-Farber Cancer Institute, Boston, MA (United States); University of Arkansas Medical Sciences, Department of Radiology, Little Rock, AR (United States); Hornick, Jason L. [Harvard Medical School, Department of Pathology, Brigham and Women' s Hospital, Boston, MA (United States)

    2016-05-15

    To evaluate MRI features of response of primary extremity liposarcoma (LPS) to neoadjuvant radiation therapy (RT) with histopathologic correlation. In this IRB-approved study including 125 patients with extremity LPS treated with neoadjuvant RT from 2000 to 2013, MRI of the primary tumour in 18 patients (5 pleomorphic LPS, 13 myxoid LPS) before and after RT were reviewed by two radiologists by consensus. Histopathology of the surgical specimens was reviewed by a pathologist with expertise in sarcomas. In the pleomorphic LPS cohort, 3/5 tumours increased in size; 3/5 decreased in enhancing component; and 3/5 increased in peritumoral oedema, intratumoral haemorrhage, and necrosis. In the myxoid LPS cohort, 12/13 tumours decreased in size, 8/13 decreased in enhancing component, and 5/13 increased in internal fat following RT. Histopathology showed ≥50 % residual tumour in 1/5 pleomorphic LPS and 2/13 myxoid LPS. Hyalinization/necrosis of ≥75 % was noted in 4/5 pleomorphic LPS and 11/13 myxoid LPS. Cytodifferentiation was noted in 1/5 pleomorphic and 9/13 myxoid LPS. While pleomorphic LPS showed an increase in size, peritumoral oedema, intratumoral haemorrhage, and necrosis on MRI following neoadjuvant RT, myxoid LPS showed a decrease in size and enhancement with an increase in internal fat. (orig.)

  18. Socio-economic correlates of functional health literacy among patients of primary health care in Kosovo.

    Science.gov (United States)

    Toçi, E; Burazeri, G; Kamberi, H; Jerliu, N; Sørensen, K; Brand, H

    2014-09-01

    Functional health literacy (FHL) has been related to individual characteristics, ill-health and disease knowledge. However, the information about FHL in Kosovo is very limited and thus the aim of this study was to assess the demographic and socio-economic correlates of FHL among users of primary health care in Kosovo, a postconflict country in the Western Balkans. Cross-sectional study. A cross-sectional study was conducted in Kosovo between November 2012-February 2013, including a representative sample of 1035 consecutive primary care users aged ≥18 years (60% females; overall mean age: 44.3 ± 16.9 years; overall response rate: 86%). Test of Functional Health Literacy in Adults (TOFHLA) was used to assess FHL. General linear model and logistic regression were used to assess the association of TOFHLA score with demographic and socio-economic characteristics. Overall, four out of five participants exhibited inadequate or marginal FHL in this Kosovo sample. FHL score was independently and inversely related to age, but positively associated with educational attainment and being in a situation other than unemployed. Limited or marginal FHL was very common among primary care users in Kosovo and considerably higher than in the neighbouring Serbia. The low health literacy levels in Kosovo may provide an additional barrier towards achievement of health care goals. There is a need to design and implement suitable and effective educational and health system interventions in the Kosovo context. Copyright © 2014 The Royal Society for Public Health. Published by Elsevier Ltd. All rights reserved.

  19. Electronic Cigarette: Role in the Primary Prevention of Oral Cavity Cancer

    Science.gov (United States)

    Franco, Teresa; Trapasso, Serena; Puzzo, Lidia; Allegra, Eugenia

    2016-01-01

    BACKGROUND Cigarette smoke has been identified as the main cause of oral cavity carcinoma. Recently, the electronic cigarette, a battery-operated device, was developed to help smokers stop their tobacco addiction. This study aimed to evaluate the safety of electronic cigarettes and to establish the possible role of such device in the primary prevention of oral cavity cancer. SUBJECTS AND METHODS This study included 65 subjects who were divided into three groups (smokers, e-cigarette smokers, and nonsmokers). All subjects were submitted to cytologic examination by scraping of oral mucosa. The slides were microscopically evaluated through a micronucleus assay test. RESULTS The prevalence of micronuclei was significantly decreased in the e-cigarette smoker group. There were no statistically significant differences in micronuclei distribution according to the type of cigarette, gender, and age. CONCLUSIONS The use of electronic cigarettes seems to be safe for oral cells and should be suggested as an aid to smoking cessation.

  20. Lifestyle and socioeconomic correlates of breakfast skipping in Hong Kong primary 4 schoolchildren.

    Science.gov (United States)

    Tin, Sze Pui Pamela; Ho, Sai Yin; Mak, Kwok Hang; Wan, Ka Leung; Lam, Tai Hing

    2011-01-01

    Although breakfast is associated with different benefits, breakfast skipping is increasingly common among children. This study aimed to identify lifestyle and socioeconomic correlates of breakfast skipping in Hong Kong schoolchildren. 68,606 primary 4 participants of the Department of Health Student Health Service in 1998-2000 reported breakfast habit and other lifestyle characteristics using a standardized questionnaire. Height and weight were measured by trained SHS nurses. Socioeconomic data were reported by parents. In cross-sectional analysis, multivariate logistic regression was used to identify lifestyle and socioeconomic correlates of breakfast skipping. 3,598 subjects (5.2%) usually skipped breakfast. Breakfast skipping was associated with being overweight (Odds ratio=1.59, 95% CI: 1.46 to 1.73) and obese (2.06, 1.80 to 2.36), and unhealthy dietary habits including more frequent junk food (1.23, 1.14 to 1.33) but less frequent fruit/vegetable (1.23, 1.13 to 1.34) and milk (1.98, 1.80 to 2.16) intake. Breakfast skippers tended to skip lunch, do less extra-curricular physical activity, watch more television and have less educated parents. Breakfast skipping was significantly related to various health-compromising lifestyle characteristics and lower parental education. Breakfast habit can be a potential lifestyle indicator. Education programmes aimed at specific target groups should encourage regular breakfast consumption. Copyright © 2011 Elsevier Inc. All rights reserved.

  1. Ground state of the quasi-1D correlated electronic system BaVS{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Foury-Leylekian, Pascale, E-mail: pascale.foury@u-psud.fr [Laboratoire de Physique des Solides, UMR 8502, CNRS, Universite Paris-Sud, F- 91405, Orsay Cedex (France); Leininger, Philippe [Max-Planck-Insitut furFestkoerperforschung, Heisenbergstrasse 1, D-70569 Stuttgart (Germany); Ilakovac, Vita [LCP-MR, Universite Pierre et Marie Curie, UMR 7614, CNRS, F-75321 Paris, France and Universite Cergy-Pontoise, F-95031, Cergy-Pontoise (France); Joly, Yves [Institut Neel, CNRS-UJF, BP 166, F-38042 Grenoble Cedex 9 (France); Bernu, Sylvain; Fagot, Sebastien; Pouget, Jean-Paul [Laboratoire de Physique des Solides, UMR 8502, CNRS, Universite Paris-Sud, F- 91405, Orsay Cedex (France)

    2012-06-01

    In this paper we review the salient features of the different instabilities exhibited by the quasi-1D system BaVS{sub 3} and show that there is a subtle interplay between the different phases stabilized. The analysis of the Peierls instability shows that the mobile dz Superscript-Two electrons are more localized than calculated because of their strong correlation with the localized e(t{sub 2g}) electrons. The complex AF magnetic structure of BaVS{sub 3} incorporates the magnetization of the e(t{sub 2g}) electrons with the Peierls pairing of the dz Superscript-Two electrons into magnetic singlets. Finally, we propose that the zig-zag disorder remaining after an incomplete orthorhombic phase transition could change the sign of the magnetic coupling and thus help to stabilize the canted ferromagnetism observed in non stoichiometric BaVS{sub 3-{delta}} and Sr and Ba substituted compounds.

  2. Correlation between electron-irradiation defects and applied stress in graphene: A molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Kida, Shogo; Yamamoto, Masaya; Kawata, Hiroaki; Hirai, Yoshihiko; Yasuda, Masaaki, E-mail: yasuda@pe.osakafu-u.ac.jp [Department of Physics and Electronics, Osaka Prefecture University, Sakai, Osaka 599-8531 (Japan); Tada, Kazuhiro [Department of Electrical and Control Systems Engineering, National Institute of Technology, Toyama College, Toyama 939-8630 (Japan)

    2015-09-15

    Molecular dynamics (MD) simulations are performed to study the correlation between electron irradiation defects and applied stress in graphene. The electron irradiation effect is introduced by the binary collision model in the MD simulation. By applying a tensile stress to graphene, the number of adatom-vacancy (AV) and Stone–Wales (SW) defects increase under electron irradiation, while the number of single-vacancy defects is not noticeably affected by the applied stress. Both the activation and formation energies of an AV defect and the activation energy of an SW defect decrease when a tensile stress is applied to graphene. Applying tensile stress also relaxes the compression stress associated with SW defect formation. These effects induced by the applied stress cause the increase in AV and SW defect formation under electron irradiation.

  3. Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines

    Science.gov (United States)

    Monserrat, Bartomeu

    2016-03-01

    A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space along the recently introduced thermal lines. Using the G0W0 approximation, the temperature dependence of the direct gaps of diamond, silicon, lithium fluoride, magnesium oxide, and titanium dioxide is calculated. Within the proposed formalism, a single calculation at each temperature of interest is sufficient to obtain results of the same accuracy as in alternative, more expensive methods. It is shown that many-body contributions beyond semilocal density functional theory modify the electron-phonon coupling strength by almost 50 % in diamond, silicon, and titanium dioxide, but by less than 5 % in lithium flouride and magnesium oxide. The results reveal a complex picture regarding the validity of semilocal functionals for the description of electron-phonon coupling.

  4. Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs

    Science.gov (United States)

    Filatov, Michael; Liu, Fang; Kim, Kwang S.; Martínez, Todd J.

    2016-12-01

    The spin-restricted ensemble-referenced Kohn-Sham (REKS) method is based on an ensemble representation of the density and is capable of correctly describing the non-dynamic electron correlation stemming from (near-)degeneracy of several electronic configurations. The existing REKS methodology describes systems with two electrons in two fractionally occupied orbitals. In this work, the REKS methodology is extended to treat systems with four fractionally occupied orbitals accommodating four electrons and self-consistent implementation of the REKS(4,4) method with simultaneous optimization of the orbitals and their fractional occupation numbers is reported. The new method is applied to a number of molecular systems where simultaneous dissociation of several chemical bonds takes place, as well as to the singlet ground states of organic tetraradicals 2,4-didehydrometaxylylene and 1,4,6,9-spiro[4.4]nonatetrayl.

  5. Nuclear quantum and electronic exchange-correlation effects on the high pressure phase diagram of lithium

    Science.gov (United States)

    Clay, Raymond; Morales, Miguel; Bonev, Stanimir

    Lithium at ambient conditions is the simplest alkali metal and exhibits textbook nearly-free electron character. However, increased core/valence electron overlap under compression leads to surprisingly complex behavior. Dense lithium is known to posses a maximum in the melting line, a metal to semiconductor phase transition around 80GPa, reemergent metallicity around 120GPa, and low coordination solid and liquid phases. In addition to its complex electronic structure at high pressure, the atomic mass of lithium is low enough that nuclear quantum effects could have a nontrivial impact on its phase diagram. Through a combination of density functional theory based path-integral and classical molecular dynamics simulations, we have investigated the impact of both nuclear quantum effects and anharmonicity on the melting line and solid phase boundaries. Additionally, we have determined the robustness of previously predicted tetrahedral clustering in the dense liquid to the inclusion of nuclear quantum effects and approximate treatment of electronic exchange-correlation effects.

  6. Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities

    Science.gov (United States)

    Yang, Yang; Brorsen, Kurt R.; Culpitt, Tanner; Pak, Michael V.; Hammes-Schiffer, Sharon

    2017-09-01

    Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation (epc) functionals that produce even qualitatively accurate proton densities. Herein an electron-proton correlation functional, epc17, is derived analogously to the Colle-Salvetti formalism for electron correlation and is implemented within the nuclear-electronic orbital (NEO) framework. The NEO-DFT/epc17 method produces accurate proton densities efficiently and is promising for diverse applications.

  7. A Statistical Correlation Between Low L-shell Electrons Measured by NOAA Satellites and Strong Earthquakes

    Science.gov (United States)

    Fidani, C.

    2015-12-01

    More than 11 years of the Medium Energy Protons Electrons Detector data from the NOAA polar orbiting satellites were analyzed. Significant electron counting rate fluctuations were evidenced during geomagnetic quiet periods by using a set of adiabatic coordinates. Electron counting rates were compared to earthquakes by defining a seismic event L-shell obtained radially projecting the epicenter geographical positions to a given altitude. Counting rate fluctuations were grouped in every satellite semi-orbit together with strong seismic events and these were chosen with the L-shell coordinates close to each other. Electron data from July 1998 to December 2011 were compared for nearly 1,800 earthquakes with magnitudes larger than or equal to 6, occurring worldwide. When considering 30 - 100 keV energy channels by the vertical NOAA telescopes and earthquake epicenter projections at altitudes greater that 1,300 km, a 4 sigma correlation appeared where time of particle precipitations Tpp occurred 2 - 3 hour prior time of large seismic events Teq. This was in physical agreement with different correlation times obtained from past studies that considered particles with greater energies. The correlation suggested a 4-8 hour advance in preparedness of strong earthquakes influencing the ionosphere. Considering this strong correlation between earthquakes and electron rate fluctuations, and the hypothesis that such fluctuations originated with magnetic disturbances generated underground, a small scale experiment with low cost at ground level is advisable. Plans exists to perform one or more unconventional experiments around an earthquake affected area by private investor in Italy.

  8. Micro through nanostructure investigations of polycrystalline CdTe. Correlations with processing and electronic structures

    Energy Technology Data Exchange (ETDEWEB)

    Levi, D.H.; Moutinho, H.R.; Hasoon, F.S.; Keyes, B.M.; Ahrenkiel, R.K.; Al-Jassim, M.; Kazmerski, L.L. [National Renewable Energy Laboratory, Golden, CO (United States); Birkmire, R.W. [Institute of Energy Conversion, University of Delaware, Newark, DW (United States)

    1996-06-10

    This paper provides first-time correlations of the nanoscale physical structure with the macroscale electronic and optical properties of CdTe/CdS thin films for several standard deposition techniques. Atomic force microscopy (AFM) was used to determine the micro and nanostructures of polycrystalline CdTe thin films used in photovoltaic (PV) cell fabrication. Photoluminescence (PL) was used to determine band gap, relative defect density, and photoexcited carrier lifetime. Cross-sectional scanning tunneling microscopy (STM) was used to determine the nanoscale electronic properties. Nanostructural features (nanograins), beyond the spatial resolution of conventional scanning electron microscopy (SEM), were observed and characterized in as-deposited CdTe. The correlations of the proximal probe measurements of the physical and electronic structure with the optically determined electronic properties were used to show the effects of the chemical and heat processing, directly and conclusively. A particularly striking effect with important implications for PV applications is the diffusion of sulfur across the CdTe/CdS interface during heat treatment

  9. Arriba-lib: evaluation of an electronic library of decision aids in primary care physicians.

    Science.gov (United States)

    Hirsch, Oliver; Keller, Heidemarie; Krones, Tanja; Donner-Banzhoff, Norbert

    2012-06-06

    The successful implementation of decision aids in clinical practice initially depends on how clinicians perceive them. Relatively little is known about the acceptance of decision aids by physicians and factors influencing the implementation of decision aids from their point of view. Our electronic library of decision aids (arriba-lib) is to be used within the encounter and has a modular structure containing evidence-based decision aids for the following topics: cardiovascular prevention, atrial fibrillation, coronary heart disease, oral antidiabetics, conventional and intensified insulin therapy, and unipolar depression. The aim of our study was to evaluate the acceptance of arriba-lib in primary care physicians. We conducted an evaluation study in which 29 primary care physicians included 192 patients. The physician questionnaire contained information on which module was used, how extensive steps of the shared decision making process were discussed, who made the decision, and a subjective appraisal of consultation length. We used generalised estimation equations to measure associations within patient variables and traditional crosstab analyses. Only a minority of consultations (8.9%) was considered to be unacceptably extended. In 90.6% of consultations, physicians said that a decision could be made. A shared decision was perceived by physicians in 57.1% of consultations. Physicians said that a decision was more likely to be made when therapeutic options were discussed "detailed". Prior experience with decision aids was not a critical variable for implementation within our sample of primary care physicians. Our study showed that it might be feasible to apply our electronic library of decision aids (arriba-lib) in the primary care context. Evidence-based decision aids offer support for physicians in the management of medical information. Future studies should monitor the long-term adoption of arriba-lib in primary care physicians.

  10. arriba-lib: evaluation of an electronic library of decision aids in primary care physicians

    Directory of Open Access Journals (Sweden)

    Hirsch Oliver

    2012-06-01

    Full Text Available Abstract Background The successful implementation of decision aids in clinical practice initially depends on how clinicians perceive them. Relatively little is known about the acceptance of decision aids by physicians and factors influencing the implementation of decision aids from their point of view. Our electronic library of decision aids (arriba-lib is to be used within the encounter and has a modular structure containing evidence-based decision aids for the following topics: cardiovascular prevention, atrial fibrillation, coronary heart disease, oral antidiabetics, conventional and intensified insulin therapy, and unipolar depression. The aim of our study was to evaluate the acceptance of arriba-lib in primary care physicians. Methods We conducted an evaluation study in which 29 primary care physicians included 192 patients. The physician questionnaire contained information on which module was used, how extensive steps of the shared decision making process were discussed, who made the decision, and a subjective appraisal of consultation length. We used generalised estimation equations to measure associations within patient variables and traditional crosstab analyses. Results Only a minority of consultations (8.9% was considered to be unacceptably extended. In 90.6% of consultations, physicians said that a decision could be made. A shared decision was perceived by physicians in 57.1% of consultations. Physicians said that a decision was more likely to be made when therapeutic options were discussed “detailed”. Prior experience with decision aids was not a critical variable for implementation within our sample of primary care physicians. Conclusions Our study showed that it might be feasible to apply our electronic library of decision aids (arriba-lib in the primary care context. Evidence-based decision aids offer support for physicians in the management of medical information. Future studies should monitor the long-term adoption of

  11. Electronic Correlations Decimate the Ferroelectric Polarization of Multiferroic HoMn2O5

    Science.gov (United States)

    Giovannetti, Gianluca; van den Brink, Jeroen

    2008-06-01

    We show that electronic correlations decimate the intrinsic ferroelectric polarization of multiferroic manganites RMn2O5, where R is a rare earth element. Such is manifest from ab initio band structure computations that account for the Coulomb interactions between the manganese 3d electrons—the root of magnetism in RMn2O5. Including these leads to an amplitude and direction of polarization of HoMn2O5 that agree with experiment. The decimation is caused by a near cancellation of the ionic polarization induced by the lattice and the electronic one due to valence charge redistributions.

  12. Surface magnetism Correlation of structural, electronic and chemical properties with magnetic behavior

    CERN Document Server

    Getzlaff, Mathias

    2010-01-01

    This volume reviews on selected aspects related to surface magnetism, a field of extraordinary interest during the last decade. The special emphasis is set to the correlation of structural, electronic and magnetic properties in rare earth metal systems and ferromagnetic transition metals. This is made possible by the combination of electron emission techniques (spin polarized photoelectron spectroscopy, magnetic dichroism in photoemission and spin polarized metastable deexcitation spectroscopy) and local probes with high lateral resolution down to the atomic scale (spin polarized scanning tunneling microscopy / spectroscopy).

  13. Prevalence and socioeconomic correlates of overweight and obesity among Pakistani primary school children

    Directory of Open Access Journals (Sweden)

    Shahid Ubeera

    2011-09-01

    Full Text Available Abstract Background Childhood obesity is becoming an equally challenging, yet under-recognized, problem in developing countries including Pakistan. Children and adolescents are worst affected with an estimated 10% of the world's school-going children being overweight and one quarter of these being obese. The study aimed to assess prevalence and socioeconomic correlates of overweight and obesity, and trend in prevalence statistics, among Pakistani primary school children. Methods A population-based cross-sectional study was conducted with a representative multistage cluster sample of 1860 children aged 5-12 years in Lahore, Pakistan. Overweight (> + 1SD and obesity (> + 2SD were defined using the World Health Organization child growth reference 2007. Chi-square test was used as the test of trend. Linear regression was used to examine the predictive power of independent variables in relation to BMI. Logistic regression was used to quantify the independent predictors for overweight and adjusted odds ratios (aOR with 95% confidence intervals (CI were obtained. All regression analyses were controlled for age and gender and statistical significance was considered at P Results Seventeen percent (95% CI 15.4-18.8 children were overweight and 7.5% (95% CI 6.5-8.7 were obese. Higher prevalence of obesity was observed among boys than girls (P = 0.028, however, there was no gender disparity in overweight prevalence. Prevalence of overweight showed a significantly increasing trend with grade (P Conclusion Alarmingly rapid rise in overweight and obesity among Pakistani primary school children was observed, especially among the affluent urban population. The findings support the urgent need for National preventive strategy for childhood obesity and targeted interventions tailored to local circumstances with meaningful involvement of communities.

  14. Angular correlations of photons from solution diffraction at a free-electron laser encode molecular structure

    Directory of Open Access Journals (Sweden)

    Derek Mendez

    2016-11-01

    Full Text Available During X-ray exposure of a molecular solution, photons scattered from the same molecule are correlated. If molecular motion is insignificant during exposure, then differences in momentum transfer between correlated photons are direct measurements of the molecular structure. In conventional small- and wide-angle solution scattering, photon correlations are ignored. This report presents advances in a new biomolecular structural analysis technique, correlated X-ray scattering (CXS, which uses angular intensity correlations to recover hidden structural details from molecules in solution. Due to its intense rapid pulses, an X-ray free electron laser (XFEL is an excellent tool for CXS experiments. A protocol is outlined for analysis of a CXS data set comprising a total of half a million X-ray exposures of solutions of small gold nanoparticles recorded at the Spring-8 Ångström Compact XFEL facility (SACLA. From the scattered intensities and their correlations, two populations of nanoparticle domains within the solution are distinguished: small twinned, and large probably non-twinned domains. It is shown analytically how, in a solution measurement, twinning information is only accessible via intensity correlations, demonstrating how CXS reveals atomic-level information from a disordered solution of like molecules.

  15. Cephalometric Pattern and Nasal Patency in Children with Primary Snoring: The Evidence of a Direct Correlation

    Science.gov (United States)

    Zicari, Anna Maria; Duse, Marzia; Occasi, Francesca; Luzzi, Valeria; Ortolani, Emanuela; Bardanzellu, Flaminia; Bertin, Serena; Polimeni, Antonella

    2014-01-01

    Introduction Sleep disordered breathing (SDB) might affect craniofacial growth and children with obstructive sleep apnea syndrome present an increase in total and lower anterior heights of the face and a more anterior and inferior position of the hyoid bone when compared to nasal breathers. Objective To investigate the correlation between rhinomanometric and cephalometric parameters in children with primary snoring (PS), without apnea or gas exchange abnormalities. Materials and Methods Thirty children with habitual snoring (16 females and 14 males) aged 4–8 years (mean age 6.85±1.51 years) were selected by a SDB validate questionnaire. All subjects underwent lateral cephalometric, panoramic radiographies. Results In our sample 10 children (33%) had snoring 3 nights/week, 11 (37%) 4–6 nights/week and 9 (30%) every night/week. Overall 7 patients (23.3%) were affected by adenoid hypertrophy (AH), 4 (13.3%) by tonsillar hypertrophy (TH) and 13 (43.3%) by AH and TH. We found a more vertical position of the hyoid bone to the mandibular plane (H⊥VT) in patients with a higher frequency (7.3±2.7 vs 7.6±3.7 vs 10.9±2.5 in children snoring 3 nights/week, 4–6 nights/week and every night/week respectively; p = 0.032). Concerning nasal patency significant correlations were found with ANB (maxillary and jaw position with respect to the cranial base), NS∧Ar (growth predictor), sumangle, FMA (total divergence), SnaSnp∧GoMe (inferior divergence), BaN∧PtGn (facial growth pattern), Phw1_PsP (posterosuperior airway space), AHC3H (the horizontal distance between the most anterosuperior point of the hyoid bone and the third cervical vertebra). Conclusion The present study supports the relationship between nasal obstruction and specific craniofacial characteristics in children with primary snoring and lead us to hypothesize that nasal obstruction might explain the indirect link between snoring and cephalometric alterations. PMID:25360610

  16. Cephalometric pattern and nasal patency in children with primary snoring: the evidence of a direct correlation.

    Directory of Open Access Journals (Sweden)

    Anna Maria Zicari

    Full Text Available Sleep disordered breathing (SDB might affect craniofacial growth and children with obstructive sleep apnea syndrome present an increase in total and lower anterior heights of the face and a more anterior and inferior position of the hyoid bone when compared to nasal breathers.To investigate the correlation between rhinomanometric and cephalometric parameters in children with primary snoring (PS, without apnea or gas exchange abnormalities.Thirty children with habitual snoring (16 females and 14 males aged 4-8 years (mean age 6.85±1.51 years were selected by a SDB validate questionnaire. All subjects underwent lateral cephalometric, panoramic radiographies.In our sample 10 children (33% had snoring 3 nights/week, 11 (37% 4-6 nights/week and 9 (30% every night/week. Overall 7 patients (23.3% were affected by adenoid hypertrophy (AH, 4 (13.3% by tonsillar hypertrophy (TH and 13 (43.3% by AH and TH. We found a more vertical position of the hyoid bone to the mandibular plane (H⊥VT in patients with a higher frequency (7.3±2.7 vs 7.6±3.7 vs 10.9±2.5 in children snoring 3 nights/week, 4-6 nights/week and every night/week respectively; p = 0.032. Concerning nasal patency significant correlations were found with ANB (maxillary and jaw position with respect to the cranial base, NS∧Ar (growth predictor, sumangle, FMA (total divergence, SnaSnp∧GoMe (inferior divergence, BaN∧PtGn (facial growth pattern, Phw1_PsP (posterosuperior airway space, AHC3H (the horizontal distance between the most anterosuperior point of the hyoid bone and the third cervical vertebra.The present study supports the relationship between nasal obstruction and specific craniofacial characteristics in children with primary snoring and lead us to hypothesize that nasal obstruction might explain the indirect link between snoring and cephalometric alterations.

  17. Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion

    Science.gov (United States)

    Skornyakov, S. L.; Anisimov, V. I.; Vollhardt, D.; Leonov, I.

    2017-07-01

    We present results of a detailed theoretical study of the electronic, magnetic, and structural properties of the chalcogenide parent system FeSe using a fully charge-self-consistent implementation of the density functional theory plus dynamical mean-field theory (DFT+DMFT) method. In particular, we predict a remarkable change of the electronic structure of FeSe which is accompanied by a complete reconstruction of the Fermi surface topology (Lifshitz transition) upon a moderate expansion of the lattice volume. The phase transition results in a change of the in-plane magnetic nesting wave vector from (π ,π ) to (π ,0 ) and is associated with a transition from itinerant to orbital-selective localized magnetic moments. We attribute this behavior to a correlation-induced shift of the Van Hove singularity of the Fe t2 bands at the M point across the Fermi level. Our results reveal a strong orbital-selective renormalization of the effective mass m*/m of the Fe 3 d electrons upon expansion. The largest effect occurs in the Fe x y orbital, which gives rise to a non-Fermi-liquid-like behavior above the transition. The behavior of the momentum-resolved magnetic susceptibility χ (q ) demonstrates that magnetic correlations are also characterized by a pronounced orbital selectivity, suggesting a spin-fluctuation origin of the nematic phase of paramagnetic FeSe. We conjecture that the anomalous behavior of FeSe upon expansion is associated with the proximity of the Fe t2 Van Hove singularity to the Fermi level and the sensitive dependence of its position on external conditions.

  18. Restless Legs Syndrome in an Appalachian Primary Care Population: Prevalence, Demographic and Lifestyle Correlates, and Burden

    Science.gov (United States)

    Innes, Kim E.; Flack, Kathryn L.; Selfe, Terry Kit; Kandati, Sahiti; Agarwal, Parul

    2013-01-01

    % confidence interval [CI] = 1.4, 2.6) and anxiety (OR = 1.6, CI 1.1, 2.2), to report sleep impairment both 4 (OR = 2.4, CI 1.6, 3.7) and 7 days/week (OR = 1.8, CI 1.3, 2.4), and a mean sleep duration Restless legs syndrome in an Appalachian primary care population: prevalence, demographic and lifestyle correlates, and burden. J Clin Sleep Med 2013;9(10):1065-1075. PMID:24127151

  19. MGMT promoter methylation and correlation with protein expression in primary central nervous system lymphoma.

    Science.gov (United States)

    Toffolatti, L; Scquizzato, E; Cavallin, S; Canal, F; Scarpa, M; Stefani, P M; Gherlinzoni, F; Dei Tos, A P

    2014-11-01

    The O (6)-methylguanine-DNA-methyltransferase (MGMT) gene encodes for a DNA repairing enzyme of which silencing by promoter methylation is involved in brain tumorigenesis. MGMT promoter methylation represents a favorable prognostic factor and has been associated with a better response to alkylating agents in glioma and systemic lymphoma. Primary central nervous system lymphoma (PCNSL) is a rare and aggressive extranodal malignant lymphoma. The current standard of care, based on high-dose methotrexate chemotherapy, has improved prognosis but outcome remains poor for a majority of patients. Therapeutic progress in this field is conditioned by limited biological and molecular knowledge about the disease. Temozolomide has recently emerged as an alternative option for PCNSL treatment. We aimed to analyze the MGMT gene methylation status in a series of 24 PCNSLs, to investigate the relationship between methylation status of the gene and immunohistochemical expression of MGMT protein and to evaluate the possible prognostic significance of these biomarkers. Our results confirm that methylation of the MGMT gene and loss of MGMT protein are frequent events in these lymphomas (54 % of our cases) and suggest that they are gender and age related. MGMT methylation showed high correlation with loss of protein expression (concordance correlation coefficient = -0.49; Fisher exact test: p MGMT promoter (n = 4), seems to be associated with a prolonged overall survival (>60 months in three of four patients). The prognostic significance of these molecular markers in PCNSL needs to be further studied in groups of patients treated in a homogeneous way.

  20. Feature-Selective Attention Adaptively Shifts Noise Correlations in Primary Auditory Cortex.

    Science.gov (United States)

    Downer, Joshua D; Rapone, Brittany; Verhein, Jessica; O'Connor, Kevin N; Sutter, Mitchell L

    2017-05-24

    Sensory environments often contain an overwhelming amount of information, with both relevant and irrelevant information competing for neural resources. Feature attention mediates this competition by selecting the sensory features needed to form a coherent percept. How attention affects the activity of populations of neurons to support this process is poorly understood because population coding is typically studied through simulations in which one sensory feature is encoded without competition. Therefore, to study the effects of feature attention on population-based neural coding, investigations must be extended to include stimuli with both relevant and irrelevant features. We measured noise correlations (rnoise) within small neural populations in primary auditory cortex while rhesus macaques performed a novel feature-selective attention task. We found that the effect of feature-selective attention on rnoise depended not only on the population tuning to the attended feature, but also on the tuning to the distractor feature. To attempt to explain how these observed effects might support enhanced perceptual performance, we propose an extension of a simple and influential model in which shifts in rnoise can simultaneously enhance the representation of the attended feature while suppressing the distractor. These findings present a novel mechanism by which attention modulates neural populations to support sensory processing in cluttered environments.SIGNIFICANCE STATEMENT Although feature-selective attention constitutes one of the building blocks of listening in natural environments, its neural bases remain obscure. To address this, we developed a novel auditory feature-selective attention task and measured noise correlations (rnoise) in rhesus macaque A1 during task performance. Unlike previous studies showing that the effect of attention on rnoise depends on population tuning to the attended feature, we show that the effect of attention depends on the tuning to the

  1. Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene.

    Science.gov (United States)

    Ryan, Rebecca A; Williams, Sophie; Martin, Andrew V; Dilanian, Ruben A; Darmanin, Connie; Putkunz, Corey T; Wood, David; Streltsov, Victor A; Jones, Michael W M; Gaffney, Naylyn; Hofmann, Felix; Williams, Garth J; Boutet, Sebastien; Messerschmidt, Marc; Seibert, M Marvin; Curwood, Evan K; Balaur, Eugeniu; Peele, Andrew G; Nugent, Keith A; Quiney, Harry M; Abbey, Brian

    2017-08-22

    The precise details of the interaction of intense X-ray pulses with matter are a topic of intense interest to researchers attempting to interpret the results of femtosecond X-ray free electron laser (XFEL) experiments. An increasing number of experimental observations have shown that although nuclear motion can be negligible, given a short enough incident pulse duration, electronic motion cannot be ignored. The current and widely accepted models assume that although electrons undergo dynamics driven by interaction with the pulse, their motion could largely be considered 'random'. This would then allow the supposedly incoherent contribution from the electronic motion to be treated as a continuous background signal and thus ignored. The original aim of our experiment was to precisely measure the change in intensity of individual Bragg peaks, due to X-ray induced electronic damage in a model system, crystalline C60. Contrary to this expectation, we observed that at the highest X-ray intensities, the electron dynamics in C60 were in fact highly correlated, and over sufficiently long distances that the positions of the Bragg reflections are significantly altered. This paper describes in detail the methods and protocols used for these experiments, which were conducted both at the Linac Coherent Light Source (LCLS) and the Australian Synchrotron (AS) as well as the crystallographic approaches used to analyse the data.

  2. Electronic correlations at the alpha-gamma structural phase transition in paramagnetic iron

    OpenAIRE

    Leonov, I.; Poteryaev, A. I.; Anisimov, V. I.; Vollhardt, D.

    2010-01-01

    We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures and dynamical mean-field theory. The magnetic correlation energy is found to be an essential driving force behind the alpha-gamma structural phase transition in paramagnetic iron.

  3. Van Hove correlation functions in an interacting electron gas: Equation-of-motion approach

    Science.gov (United States)

    Schinner, Andreas; Bachlechner, Martina E.

    1992-10-01

    An extension of the classical van Hove correlation functions to a three-dimensional system of identical fermions is investigated, taking into account interaction effects. This is done within the framework of a Singwi-Tosi-Land-Sjölander-like static local-field approximation, combined with second-order effects of plasmon damping. As a main result the relaxation of the Fermi hole around an instantaneously removed electron is presented.

  4. Electronic Structure Evolution across the Peierls Metal-Insulator Transition in a Correlated Ferromagnet

    Directory of Open Access Journals (Sweden)

    P. A. Bhobe

    2015-10-01

    Full Text Available Transition metal compounds often undergo spin-charge-orbital ordering due to strong electron-electron correlations. In contrast, low-dimensional materials can exhibit a Peierls transition arising from low-energy electron-phonon-coupling-induced structural instabilities. We study the electronic structure of the tunnel framework compound K_{2}Cr_{8}O_{16}, which exhibits a temperature-dependent (T-dependent paramagnetic-to-ferromagnetic-metal transition at T_{C}=180  K and transforms into a ferromagnetic insulator below T_{MI}=95  K. We observe clear T-dependent dynamic valence (charge fluctuations from above T_{C} to T_{MI}, which effectively get pinned to an average nominal valence of Cr^{+3.75} (Cr^{4+}∶Cr^{3+} states in a 3∶1 ratio in the ferromagnetic-insulating phase. High-resolution laser photoemission shows a T-dependent BCS-type energy gap, with 2G(0∼3.5(k_{B}T_{MI}∼35  meV. First-principles band-structure calculations, using the experimentally estimated on-site Coulomb energy of U∼4  eV, establish the necessity of strong correlations and finite structural distortions for driving the metal-insulator transition. In spite of the strong correlations, the nonintegral occupancy (2.25 d-electrons/Cr and the half-metallic ferromagnetism in the t_{2g} up-spin band favor a low-energy Peierls metal-insulator transition.

  5. Modeling electronic structure and spectroscopy in correlated materials and topological insulators

    Science.gov (United States)

    Wang, Yung Jui

    Current major topics in condensed matter physics mostly focus on the investigation of materials having exotic quantum phases. For instance, Z 2 topological insulators have novel quantum states, which are distinct from ordinary band insulators. Recent developments show that these nontrivial topological phases may provide a platform for creating new types of quasiparticles in real materials, such as Majorana fermions. In correlated systems, high-T c superconducting cuprates are complicated due to the richness of their phase diagram. Surprisingly, the discovery of iron pnictides demonstrates that high-Tc superconductivity related phenomena are not unique to copper oxide compounds. Many people believe that the better the understanding of the electronic structure of cuprates and iron pnictides, the higher chances to unveil the high temperature superconductivity mystery. Despite the fact that silicon is a fundamental element in modern semiconductor electronics technology, the chemical bonding properties of liquid silicon phase still remain a puzzle. A popular approach to investigate electronic structure of complex materials is combining the first principles calculation with an experimental light scattering probe. Particularly, Compton scattering probes the many body electronic ground state in the bulk of materials in terms of electron momentum density projected along a certain scattering direction, and inelastic x-ray scattering measures the dynamic structure factor S(q, o) which contains information about electronic density-density correlations. In this thesis, I study several selected materials based on first principles calculations of their electronic structures, the Compton profiles and the Lindhard susceptibility within the framework of density functional theory. Specifically, I will discuss the prediction of a new type of topological insulators in quaternary chalcogenide compounds of compositions I2-II-IV-VI 4 and in ternary famatinite compounds of compositions I3

  6. Approaches and Challenges to Optimizing Primary Care Teams’ Electronic Health Record Usage

    Science.gov (United States)

    Pandhi, Nancy; Yang, Wan-Lin; Karp, Zaher; Young, Alexander; Beasley, John W.; Kraft, Sally; Carayon, Pascale

    2014-01-01

    Background Although the presence of an electronic health record (EHR) alone does not ensure high quality, efficient care, few studies have focused on the work of those charged with optimizing use of existing EHR functionality. Objective To examine the approaches used and challenges perceived by analysts supporting the optimization of primary care teams’ EHR use at a large U.S. academic healthcare system. Methods A qualitative study was conducted. Optimization analysts and their supervisor were interviewed and data was analyzed for themes. Results Analysts needed to reconcile the tension created by organizational mandates focused on the standardization of EHR processes with the primary care teams’ demand for EHR customization. They gained an understanding of health information technology (HIT) leadership’s and primary care team’s goals through attending meetings, reading meeting minutes, and visiting with clinical teams. Within what was organizationally possible, EHR education could then be tailored to fit team needs. Major challenges were related to organizational attempts to standardize EHR use despite varied clinic contexts, personnel readiness, and technical issues with the EHR platform. Forcing standardization upon clinical needs that current EHR functionality could not satisfy was difficult. Conclusions Dedicated optimization analysts can add value to health systems through playing a mediating role between HIT leadership and care teams. Our findings imply that EHR optimization should be performed with an in-depth understanding of the workflow, cognitive, and interactional activities in primary care. PMID:25207618

  7. Approaches and challenges to optimising primary care teams’ electronic health record usage

    Directory of Open Access Journals (Sweden)

    Nancy Pandhi

    2014-07-01

    Full Text Available Background Although the presence of an electronic health record (EHR alone does not ensure high quality, efficient care, few studies have focused on the work of those charged with optimising use of existing EHR functionality.Objective To examine the approaches used and challenges perceived by analysts supporting the optimisation of primary care teams’ EHR use at a large U.S. academic health care system.Methods A qualitative study was conducted. Optimisation analysts and their supervisor were interviewed and data were analysed for themes.Results Analysts needed to reconcile the tension created by organisational mandates focused on the standardisation of EHR processes with the primary care teams’ demand for EHR customisation. They gained an understanding of health information technology (HIT leadership’s and primary care team’s goals through attending meetings, reading meeting minutes and visiting with clinical teams. Within what was organisationally possible, EHR education could then be tailored to fit team needs. Major challenges were related to organisational attempts to standardise EHR use despite varied clinic contexts, personnel readiness and technical issues with the EHR platform. Forcing standardisation upon clinical needs that current EHR functionality could not satisfy was difficult.Conclusions Dedicated optimisation analysts can add value to health systems through playing a mediating role between HIT leadership and care teams. Our findings imply that EHR optimisation should be performed with an in-depth understanding of the workflow, cognitive and interactional activities in primary care.

  8. An electron microscopy examination of primary recrystallization in TD-nickel.

    Science.gov (United States)

    Petrovic, J. J.; Ebert, L. J.

    1972-01-01

    Primary recrystallization in TD-nickel 1 in. bar has previously been regarded as the process by which the initial fine grain structure is converted to a coarse grain size (increases in grain size by 500 times) under suitable deformation and annealing conditions. This process is dependent on deformation mode. While it occurs readily after rolling transverse to the bar axis and annealing (800 C), it is completely inhibited by longitudinal rolling and swaging deformations, even for very high (1320 C) annealing temperatures. A transmission electron microscopy examination of deformation and annealing substructures indicates that primary recrystallization in TD-nickel 1 in. bar actually occurs on the sub-light optical level, to produce a grain structure similar in size to the initial fine grained state.

  9. Satisfaction with electronic health records is associated with job satisfaction among primary care physicians

    Directory of Open Access Journals (Sweden)

    Christine D Jones

    2013-12-01

    Full Text Available Objective To evaluate the association between electronic health record (EHR satisfaction and job satisfaction in primary care physicians (PCPs.Method Cross-sectional survey of PCPs at 825 primary care practices in North Carolina.Results Surveys were returned from 283 individuals across 214 practices (26% response rate for practices, of whom 122 were physicians with EHRs and no missing information. We found that for each point increase in EHR satisfaction, job satisfaction increased by ~0.36 points both in an unadjusted and an adjusted model (β 0.359 unadjusted, 0.361 adjusted; p < 0.001 for both models.Conclusion We found that EHR satisfaction was associated with job satisfaction in a cross-sectional survey of PCPs. Our conclusions are limited by suboptimum survey response rate, but if confirmed may have substantial implications for how EHR vendors develop their product to support the needs of PCPs.

  10. Primary ciliary dyskinesia diagnosed by electron microscopy in one case of Kartagener syndrome.

    Science.gov (United States)

    Rugină, Aniela Luminiţa; Dimitriu, Alexandru Grigore; Nistor, Nicolai; Mihăilă, Doina

    2014-01-01

    Primary ciliary dyskinesia (PCD) is associated with abnormalities in the structure of a function of motile cilia, causing impairment of muco-ciliary clearence, with bacterial overinfection of the upper and lower respiratory tract (chronic oto-sino-pulmonary disease), heterotaxia (situs abnormalities), with/without congenital heart disease, abnormal sperm motility with male infertility, higher frequency of ectopic pregnancy and female subfertility. The presence of recurrent respiratory tract infections in the pediatric age requires differentiation between primary immunodeficiency, diseases with abnormal mucus (e.g., cystic fibrosis) and abnormal ciliary diseases. This case was hospitalized for recurrent respiratory tract infections and total situs inversus at the age of five years, which has enabled the diagnosis of Kartagener syndrome. The PCD confirmation was performed by electron microscopy examination of nasal mucosa cells through which were confirmed dynein arms abnormalities. The diagnosis and early treatment of childhood PCD allows a positive development and a good prognosis, thus improving the quality of life.

  11. 2010 CORRELATED ELECTRON SYSTEMS GORDON RESEARCH CONFERENCE, JUNE 13-18, 2010 For

    Energy Technology Data Exchange (ETDEWEB)

    Dmitri Basov

    2010-06-18

    The 2010 Gordon Conference on Correlated Electron Systems will present cutting-edge research on emergent properties arising from strong electronic correlations. The Conference will feature a wide range of topics, such as the role of topology in condensed matter systems, quantum Hall interferometry and non-Abelian statistics, quantum criticality, metal-insulator transition, quantum effects in conductivity, Dirac quasiparticles, and superconductivity in cuprates and pnictides. In addition, we are reserving two sessions for new developments in this field that may arise in the coming year. The Conference will bring together a collection of investigators who are at the forefront of their field, and will provide opportunities for junior scientists and graduate students to present their work in poster format and exchange ideas with leaders in the field. We intend to have talks by established leaders in the field and also by young researchers who have made seminal contributions to various aspects of correlated electron physics, The collegial atmosphere of this Conference, with programmed discussion sessions as well as opportunities for informal gatherings in the afternoons and evenings, provides an avenue for scientists from different disciplines to brainstorm and promotes cross-disciplinary collaborations in the various research areas represented.

  12. 2010 Gordon Research Conference on Correlated Electron Systems: Final Progress Report

    Energy Technology Data Exchange (ETDEWEB)

    Basov, Dmitri N. [Univ. of California, San Diego, CA (United States)

    2010-06-18

    The 2010 Gordon Conference on Correlated Electron Systems will present cutting-edge research on emergent properties arising from strong electronic correlations. The Conference will feature a wide range of topics, such as the role of topology in condensed matter systems, quantum Hall interferometry and non-Abelian statistics, quantum criticality, metal-insulator transition, quantum effects in conductivity, Dirac quasiparticles, and superconductivity in cuprates and pnictides. In addition, we are reserving two sessions for new developments in this field that may arise in the coming year. The Conference will bring together a collection of investigators who are at the forefront of their field, and will provide opportunities for junior scientists and graduate students to present their work in poster format and exchange ideas with leaders in the field. We intend to have talks by established leaders in the field and also by young researchers who have made seminal contributions to various aspects of correlated electron physics, The collegial atmosphere of this Conference, with programmed discussion sessions as well as opportunities for informal gatherings in the afternoons and evenings, provides an avenue for scientists from different disciplines to brainstorm and promotes cross-disciplinary collaborations in the various research areas represented.

  13. Generation and focusing of electron beams with initial transverse-longitudinal correlation

    Energy Technology Data Exchange (ETDEWEB)

    Harris, J. R. [Colorado State Univ., Fort Collins, CO (United States) Dept. of Electrical and Computer Engineering.; Lewellen, J. W. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Poole, B. R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-10-07

    In charged particle beams, one of the roles played by space charge is to couple the transverse and longitudinal dynamics of the beam. This can lead to very complex phenomena which are generally studied using computer simulations. However, in some cases models based on phenomenological or analytic approximations can provide valuable insight into the system behavior. In this paper, we employ such approximations to investigate the conditions under which all the slices of a space charge dominated electron beam with slowly varying current could be focused to a waist with the same radius and at the same location, independent of slice current, and show that this can be accomplished approximately if the initial transverse-longitudinal correlation introduced onto the beam by the electron gun is chosen to compensate for the transverse-longitudinal correlation introduced onto the beam in the drift section. The validity of our approximations is assessed by use of progressively more realistic calculations. We also consider several design elements of electron guns that affect the initial correlations in the beams they generate.

  14. Consistency of denominator data in electronic health records in Australian primary healthcare services: enhancing data quality.

    Science.gov (United States)

    Bailie, Ross; Bailie, Jodie; Chakraborty, Amal; Swift, Kevin

    2015-01-01

    The quality of data derived from primary healthcare electronic systems has been subjected to little critical systematic analysis, especially in relation to the purported benefits and substantial investment in electronic information systems in primary care. Many indicators of quality of care are based on numbers of certain types of patients as denominators. Consistency of denominator data is vital for comparison of indicators over time and between services. This paper examines the consistency of denominator data extracted from electronic health records (EHRs) for monitoring of access and quality of primary health care. Data collection and analysis were conducted as part of a prospective mixed-methods formative evaluation of the Commonwealth Government's Indigenous Chronic Disease Package. Twenty-six general practices and 14 Aboriginal Health Services (AHSs) located in all Australian States and Territories and in urban, regional and remote locations were purposively selected within geographically defined locations. Percentage change in reported number of regular patients in general practices ranged between -50% and 453% (average 37%). The corresponding figure for AHSs was 1% to 217% (average 31%). In approximately half of general practices and AHSs, the change was ≥ 20%. There were similarly large changes in reported numbers of patients with a diagnosis of diabetes or coronary heart disease (CHD), and Indigenous patients. Inconsistencies in reported numbers were due primarily to limited capability of staff in many general practices and AHSs to accurately enter, manage, and extract data from EHRs. The inconsistencies in data required for the calculation of many key indicators of access and quality of care places serious constraints on the meaningful use of data extracted from EHRs. There is a need for greater attention to quality of denominator data in order to realise the potential benefits of EHRs for patient care, service planning, improvement, and policy. We

  15. Advances in Ultrafast Control and Probing of Correlated-Electron Materials

    Energy Technology Data Exchange (ETDEWEB)

    Wall, Simon [Univ. of Oxford (United Kingdom). Clarendon Lab.; Rini, Matteo [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Dhesi, Sarnjeet S. [Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.; Schoenlein, Robert W. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Cavalleri, Andrea [Univ. of Oxford (United Kingdom). Clarendon Lab.; Univ. of Hamburg (Germany). Max Planck Research Dept. for Structural Dynamics

    2011-02-24

    Here in this paper, we present recent results on ultrafast control and probing of strongly correlated-electron materials. We focus on magnetoresistive manganites, applying excitation and probing wavelengths that cover the mid-IR to the soft X-rays. In analogy with near-equilibrium filling and bandwidth control of phase transitions, our approach uses both visible and mid-IR pulses to stimulate the dynamics by exciting either charges across electronic bandgaps or specific vibrational resonances. Lastly, x-rays are used to unambiguously measure the microscopic electronic, orbital, and structural dynamics. Our experiments dissect and separate the nonequilibrium physics of these compounds, revealing the complex interplay and evolution of spin, lattice, charge, and orbital degrees of freedoms in the time domain.

  16. Electronic spectra of radical cations and their correlation with photoelectron spectra—III. Perylenes and coronenes

    Science.gov (United States)

    Khan, Zahid H.

    Radical cations of perylene, 1,12-benzoperylene, coronene, 1,2-benzocoronene, and naphtho-(2',3':1,2)coronene are produced by photooxidation in boric acid matrix and their electronic absorption spectra are measured. The results are discussed in terms of Longuet-Higgins-Pople and Wasilewski type Open-Shell SCF-MO calculations and the u.v. photoelectron spectra of the parent molecules. The correspondence between optical and photoelectron spectra is found to be fairly good. A correlation diagram for the electronic transitions for some of the molecular ions is presented to demonstrate their movement from one system to another. Finally, an expression showing the relationship between the first ionization potentials of the parent molecules and A-type electronic band energies in the cation spectra is given from which the first IP's of the hydrocarbons may be estimated.

  17. Characterization of the primary source of electrons in linear accelerators in clinical use; Caracterizacion de la fuente primaria de electrones en aceleradores lineales de uso clinico

    Energy Technology Data Exchange (ETDEWEB)

    Gomez Extremera, M.; Gonzalez Infantes, W.; Lallena rojo, A. M.; Anguiano Millan, M.

    2013-07-01

    Monte Carlo simulation is currently considered the most accurate method for calculations of doses due to electrons. The objective of the work is the characterization of the primary source of electrons from an accelerator of clinical use with Monte Carlo simulation, in order to build a model of sources involving a substantial saving of time of calculation in the simulation of treatment. (Author)

  18. Sensitivity of primary fibroblasts in culture to atmospheric oxygen does not correlate with species lifespan

    Science.gov (United States)

    Patrick, Alison; Seluanov, Michael; Hwang, Chaewon; Tam, Jonathan; Khan, Tanya; Morgenstern, Ari; Wiener, Lauren; Vazquez, Juan M.; Zafar, Hiba; Wen, Robert; Muratkalyeva, Malika; Doerig, Katherine; Zagorulya, Maria; Cole, Lauren; Catalano, Sophia; Lobo Ladd, Aliny AB; Coppi, A. Augusto; Coşkun, Yüksel; Tian, Xiao; Ablaeva, Julia; Nevo, Eviatar; Gladyshev, Vadim N.; Zhang, Zhengdong D.; Vijg, Jan; Seluanov, Andrei; Gorbunova, Vera

    2016-01-01

    Differences in the way human and mouse fibroblasts experience senescence in culture had long puzzled researchers. While senescence of human cells is mediated by telomere shortening, Parrinello et al. demonstrated that senescence of mouse cells is caused by extreme oxygen sensitivity. It was hypothesized that the striking difference in oxygen sensitivity between mouse and human cells explains their different rates of aging. To test if this hypothesis is broadly applicable, we cultured cells from 16 rodent species with diverse lifespans in 3% and 21% oxygen and compared their growth rates. Unexpectedly, fibroblasts derived from laboratory mouse strains were the only cells demonstrating extreme sensitivity to oxygen. Cells from hamster, muskrat, woodchuck, capybara, blind mole rat, paca, squirrel, beaver, naked mole rat and wild-caught mice were mildly sensitive to oxygen, while cells from rat, gerbil, deer mouse, chipmunk, guinea pig and chinchilla showed no difference in the growth rate between 3% and 21% oxygen. We conclude that, although the growth of primary fibroblasts is generally improved by maintaining cells in 3% oxygen, the extreme oxygen sensitivity is a peculiarity of laboratory mouse strains, possibly related to their very long telomeres, and fibroblast oxygen sensitivity does not directly correlate with species' lifespan. PMID:27163160

  19. A novel mutation in the AGXT gene causing primary hyperoxaluria type I: genotype–phenotype correlation

    Indian Academy of Sciences (India)

    SAOUSSEN M’DIMEGH; CÉCILE AQUAVIVA- BOURDAIN; ASMA OMEZZINE; IBTIHEL M’BAREK; GENEVIÉVE SOUCHE; DORSAF ZELLAMA; KAMEL ABIDI; ABDELATTIF ACHOUR; TAHAR GARGAH; SAOUSSEN ABROUG; ALI BOUSLAMA

    2016-09-01

    Primary hyperoxaluria type I (PH1) is an autosomal recessive metabolic disorder caused by inherited mutations in the AGXT gene encoding liver peroxisomal alanine : glyoxylate aminotransferase (AGT) which is deficient or mistargeted to mitochon-dria. PH1 shows considerable phenotypic and genotypic heterogeneity. The incidence and severity of PH1 varies in different geographic regions. DNA samples of the affected members from two unrelated Tunisian families were tested by amplifying and sequencing each of the AGXT exons and intron–exon junctions. We identified a novel frameshift mutation in the AGXT gene, the c.406_410dupACTGC resulting in a truncated protein (p.Gln137Hisfs*19). It is found in homozygous state in two nonconsanguineous unrelated families from Tunisia. These molecular findings provide genotype/phenotype correlations in the intrafamilial phenotypic and permit accurate carrier detection, and prenatal diagnosis. The novel p.G ln137Hisfs*19 mutation detected in our study extend the spectrum of knownAGXT gene mutations in Tunisia.

  20. NATO Advanced Study Institute on Relativistic and Electron Correlation Effects in Molecules and Solids

    CERN Document Server

    1994-01-01

    The NATO Advanced Study Institute (ASI) on "R@lativistic and Electron Correlation Effects in Molecules and Solids", co-sponsored by Simon Fraser University (SFU) and the Natural Sciences and Engineering Research Council of Canada (NSERC) was held Aug 10- 21, 1992 at the University of British Columbia (UBC), Vancouver, Canada. A total of 90 lecturers and students with backgrounds in Chemistry, Physics, Mathematics and various interdisciplinary subjects attended the ASI. In my proposal submitted to NATO for financial support for this ASI, I pointed out that a NATO ASI on the effects of relativity in many-electron systems was held ten years ago, [See G.L. Malli, (ed) Relativistic Effects in Atoms, Molecules and Solids, Plenum Press, Vol B87, New York, 1983]. Moreover, at a NATO Advanced Research Workshop (ARW) on advanced methods for molecular electronic structure "an assessment of state-of­ the-art of Electron Correlation ... " was carried out [see C.E. Dykstra, (ed), Advanced Theories and Computational Approa...

  1. Electronic health records: essential tools in integrating substance abuse treatment with primary care

    Directory of Open Access Journals (Sweden)

    Clark HW

    2012-02-01

    Full Text Available Betty Tai1, Li-Tzy Wu2, H Westley Clark31Center for Clinical Trials Network, National Institute on Drug Abuse, Bethesda, MD, 2Department of Psychiatry and Behavioral Sciences, School of Medicine, Duke University Medical Center, Durham, NC, 3Center for Substance Abuse Treatment, Substance Abuse and Mental Health Services Administration, Rockville, MD, USAAbstract: While substance use problems are considered to be common in medical settings, they are not systematically assessed and diagnosed for treatment management. Research data suggest that the majority of individuals with a substance use disorder either do not use treatment or delay treatment-seeking for over a decade. The separation of substance abuse services from mainstream medical care and a lack of preventive services for substance abuse in primary care can contribute to under-detection of substance use problems. When fully enacted in 2014, the Patient Protection and Affordable Care Act 2010 will address these barriers by supporting preventive services for substance abuse (screening, counseling and integration of substance abuse care with primary care. One key factor that can help to achieve this goal is to incorporate the standardized screeners or common data elements for substance use and related disorders into the electronic health records (EHR system in the health care setting. Incentives for care providers to adopt an EHR system for meaningful use are part of the Health Information Technology for Economic and Clinical Health Act 2009. This commentary focuses on recent evidence about routine screening and intervention for alcohol/drug use and related disorders in primary care. Federal efforts in developing common data elements for use as screeners for substance use and related disorders are described. A pressing need for empirical data on screening, brief intervention, and referral to treatment (SBIRT for drug-related disorders to inform SBIRT and related EHR efforts is highlighted

  2. Electron correlation effects on photoionization time delay in atomic Ar and Xe

    Science.gov (United States)

    Ganesan, A.; Saha, S.; Decshmukh, P. C.; Manson, S. T.; Kheifets, A. S.

    2016-05-01

    Time delay studies in photoionization processes have stimulated much interest as they provide valuable dynamical information about electron correlation and relativistic effects. In a recent work on Wigner time delay in the photoionization of noble gas atoms, it was found that correlations resulting from interchannel coupling involving shells with different principal quantum numbers have significant effects on 2s and 2p photoionization of Ne, 3s photoionization of Ar, and 3d photoionization of Kr. In the present work, photoionization time delay in inner and outer subshells of the noble gases Ar and Xe are examined by including electron correlations using different many body techniques: (i) the relativistic-random-phase approximation (RRPA), (ii) RRPA with relaxation, to include relaxation effects of the residual ion and (iii) the relativistic multiconfiguration Tamm-Dancoff (RMCTD) approximation. The (sometimes substantial) effects of the inclusion of non-RPA correlations on the photoionization Wigner time delay are reported. Work supported by DOE, Office of Chemical Sciences and DST (India).

  3. Extension of Hopfield's Electron Transfer Model To Accommodate Site-Site Correlation.

    Science.gov (United States)

    Newton, Marshall D

    2015-11-19

    Extension of the Förster analogue for the ET rate constant (based on virtual intermediate electron detachment or attachment states) with inclusion of site-site correlation due to coulomb terms associated with solvent reorganization energy and the driving force, has been developed and illustrated for a simple three-state, two-mode model. The model is applicable to charge separation (CS), recombination (CR), and shift (CSh) ET processes, with or without an intervening bridge. The model provides a unified perspective on the role of virtual intermediate states in accounting for the thermal Franck-Condon weighted density of states (FCWD), the gaps controlling superexchange coupling, and mean absolute redox potentials, with full accommodation of site-site coulomb interactions. Two types of correlation have been analyzed: aside from the site-site correlation due to coulomb interactions, we have emphasized the intrinsic "nonorthogonality" which generally pertains to reaction coordinates (RCs) for different ET processes involving multiple electronic states, as may be expressed by suitably defined direction cosines (cos(θ)). A pair of RCs may be nonorthogonal even when the site-site coulomb correlations are absent. While different RCs are linearly independent in the mathematical sense for all θ ≠ 0°, they are independent in the sense of being "uncorrelated" only in the limit of orthogonality (θ = 90°). Application to more than two coordinates is straightforward and may include both discrete and continuum contributions.

  4. Interplay between electron correlations and quantum orders in the Hubbard model

    Science.gov (United States)

    Witczak-Kremp, William

    We discuss the appearance of quantum orders in the Hubbard model for interacting electrons, at half-filling. Such phases do not have local order parameters and need to be characterized by the quantum mechanical properties of their ground state. On one hand, we study the Mott transition from a metal to a spin liquid insulator in two dimensions, of potential relevance to some layered organic compounds. The correlation-driven transition occurs at fixed filling and involves fractionalization of the electron: upon entering the insulator, a Fermi surface of neutral spinons coupled to an internal gauge field emerges. We focus on the transport properties near the quantum critical point and find that the emergent gauge uctuations play a key role in determining the universal scaling. Second, motivated by a class of three-dimensional transition metal oxides, the pyrochlore iridates, we study the interplay of non-trivial band topology and correlations. Building on the strong spin orbit coupling in these compounds, we construct a general microscopic Hubbard model and determine its mean-field phase diagram, which contains topological insulators, Weyl semimetals, axion insulators and various antiferromagnets. We also discuss the effects many-body correlations on theses phases. We close by examining a fractionalized topological insulator that combines the two main themes of the thesis: fractionalization and non-trivial band topology. Specifically, we study how the twodimensional protected surface states of a topological Mott insulator interact with a threedimensional emergent gauge field. Various correlation effects on observables are identified.

  5. MET Expression in Primary and Metastatic Clear Cell Renal Cell Carcinoma: Implications of Correlative Biomarker Assessment to MET Pathway Inhibitors

    Directory of Open Access Journals (Sweden)

    Brian Shuch

    2015-01-01

    Full Text Available Aims. Inhibitors of the MET pathway hold promise in the treatment for metastatic kidney cancer. Assessment of predictive biomarkers may be necessary for appropriate patient selection. Understanding MET expression in metastases and the correlation to the primary site is important, as distant tissue is not always available. Methods and Results. MET immunofluorescence was performed using automated quantitative analysis and a tissue microarray containing matched nephrectomy and distant metastatic sites from 34 patients with clear cell renal cell carcinoma. Correlations between MET expressions in matched primary and metastatic sites and the extent of heterogeneity were calculated. The mean expression of MET was not significantly different between primary tumors when compared to metastases (P=0.1. MET expression weakly correlated between primary and matched metastatic sites (R=0.5 and a number of cases exhibited very high levels of discordance between these tumors. Heterogeneity within nephrectomy specimens compared to the paired metastatic tissues was not significantly different (P=0.39. Conclusions. We found that MET expression is not significantly different in primary tumors than metastatic sites and only weakly correlates between matched sites. Moderate concordance of MET expression and significant expression heterogeneity may be a barrier to the development of predictive biomarkers using MET targeting agents.

  6. Local probe studies on lattice distortions and electronic correlations in manganites

    CERN Document Server

    lopes, Armandina; Correia, João Guilherme

    This thesis presents an experimental study on lattice distortions and electronic correlations in colossal magnetoresistive magnetic oxides. The Perturbed Angular Correlation local probe technique is used to study selected manganite systems in order to obtain relevant insight into microscopic phenomena responsible for their macroscopic pr operties. Complementary structural, magnetic and electric characterization was performed. The work is focused on the following aspects: \\\\Lattice distortions and polaron clusters in LaMnO$_{3+ \\Delta}$ system. A study of the electric field gradi ent and magnetic hyperfine field was performed in representative samples of the LaMnO$_{3+ \\Delta}$ system, and correlated with macroscopic information obtained in the same samples. Particular attention was given to the LaMnO$_{3.12}$ sample since this compound is a prototype of a ferromagnetic-insulat or manganite, presenting a rhombohedric- orthorhombic structural phase transition near room temperature. We found that random distribu...

  7. Electron correlations in single-electron capture into any state of fast projectiles from heliumlike atomic systems

    Science.gov (United States)

    Mančev, Ivan; Milojević, Nenad; Belkić, Dževad

    2013-11-01

    State-selective and total single-electron capture cross sections in fast collisions of a bare projectile with a heliumlike target are examined in the four-body formalism. A special emphasis is given to a proper inclusion of dynamic electron-electron correlation effects. For this purpose, the post form of the four-body boundary-corrected first Born approximation (CB1-4B) is utilized. With regard to our related previous study, where the prior version has been considered, in the present work an extensive analytical study of the post-transition amplitude for electron capture into the arbitrary final states nflfmf of the projectile is carried out. The post-transition amplitude for single charge exchange encompassing symmetric and asymmetric collisions is derived in terms of five-dimensional integrals over real variables. The dielectronic interaction V12=1/r12≡1/|r⃗1-r⃗2| explicitly appears in the perturbation potential Vf of the post-transition probability amplitude Tif+, such that the CB1-4B method can provide information about the relative significance of the dynamic interelectron correlation in the collisions under study. An illustrative computation is performed involving state-selective and total single capture cross sections for the p-He collisions at intermediate and high impact energies. The so-called post-prior discrepancy, which plagues almost all the existing distorted wave approximations, is presently shown to be practically nonexistent in the CB1-4B method. The validity of our findings is critically assessed in comparisons with the available experimental data for both state-selective and total cross sections summed over all the discrete energy levels of the hydrogenlike atom formed with the projectile. Overall, excellent performance of the CB1-4B method is recorded, thus robustly establishing this formalism as the leading first-order description of high-energy single charge exchange, which is a collision of paramount theoretical and practical

  8. Prevalence of Insomnia and Clinical and Quality of Life Correlates in Chinese Patients With Schizophrenia Treated in Primary Care.

    Science.gov (United States)

    Hou, Cai-Lan; Li, Yan; Cai, Mei-Ying; Ma, Xin-Rong; Zang, Yu; Jia, Fu-Jun; Lin, Yong-Qiang; Ungvari, Gabor S; Chiu, Helen F K; Ng, Chee H; Zhong, Bao-Liang; Cao, Xiao-Lan; Tam, Man-Ian; Xiang, Yu-Tao

    2017-04-01

    To describe the prevalence and clinical correlates of insomnia in schizophrenia patients treated in primary care. Six hundred and twenty-three schizophrenia patients from 22 primary care services were recruited. The prevalence of at least one type of insomnia was 28.9% (180/623), while those of difficulty initiating sleep, difficulty maintaining sleep, and early morning wakening were 20.5%, 19.6%, and 17.7%, respectively. Only 53.3% of patients suffering from insomnia received treatment. Insomnia is common in Chinese patients with schizophrenia treated in primary care and the rate of treatment appears low. © 2015 Wiley Periodicals, Inc.

  9. Parental Involvement as a Correlate of Academic Achievement of Primary School Pupils in Edo State, Nigeria

    Science.gov (United States)

    Fajoju, Samuel A.; Aluede, Oyaziwo; Ojugo, Augustine I.

    2016-01-01

    This study investigated the relationship between parental involvement in children's education and the academic achievement of primary six pupils in Edo State, Nigeria. The ex-post facto research design was employed in this study. The sample consisted of 1,895 primary six pupils (1,024 males and 863 females drawn from 37,908 primary six pupils in…

  10. Correlated electron state in CeCu2Si2 controlled through Si to P substitution

    Science.gov (United States)

    Lai, Y.; Saunders, S. M.; Graf, D.; Gallagher, A.; Chen, K.-W.; Kametani, F.; Besara, T.; Siegrist, T.; Shekhter, A.; Baumbach, R. E.

    2017-08-01

    CeCu2Si2 is an exemplary correlated electron metal that features two domes of unconventional superconductivity in its temperature-pressure phase diagram. The first dome surrounds an antiferromagnetic quantum critical point, whereas the more exotic second dome may span the termination point of a line of f -electron valence transitions. This behavior has received intense interest, but what has been missing are ways to access the high pressure behavior under milder conditions. Here we study Si → P chemical substitution, which compresses the unit cell volume but simultaneously weakens the hybridization between the f - and conduction electron states and encourages complex magnetism. At concentrations that show magnetism, applied pressure suppresses the magnetic ordering temperature and superconductivity is recovered for samples with low disorder. These results reveal that the electronic behavior in this system is controlled by a nontrivial combination of effects from unit cell volume and electronic shell filling. Guided by this topography, we discuss prospects for uncovering a valence fluctuation quantum phase transition in the broader family of Ce-based ThCr2Si2 -type materials through chemical substitution.

  11. Correlation of electron beams and hard x-ray emissions in ISTTOK Tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Jakubowski, L.; Malinowski, K.; Sadowski, M.J.; Zebrowski, J.; Rabinski, M.; Jakubowski, M.J. [National Centre for Nuclear Research (NCBJ), Otwock (Poland); Plyusnin, V.V.; Fernandes, H.; Silva, C.; Duarte, P. [Association Euratom/IST, Instituto de Plasmas e Fusao Nuclear, Instituto Superior Tecnico, Lisboa (Portugal)

    2013-11-15

    The paper reports on experimental studies of electron beams in the ISTTOK tokamak, those were performed by means of an improved four-channel detector. The Cherenkov-type detector measuring head was equipped with four radiators made of two types of alumina-nitrate (AlN) poly-crystals: machinable and translucent ones, both of 10 mm in diameter and 2.5 mm in thickness. The movable support that enabled the whole detectors to be placed inside the tokamak vacuum chamber, at chosen positions along the ISTTOK minor radius. Since the electron energy distribution is one of the most important characteristics of tokamak plasmas, the main aim of the study was to perform estimations of an energy spectrum of the recorded electrons. For this purpose the radiators were coated with molybdenum (Mo) layers of different thickness. The technique based on the use of Cherenkov-type detectors enabled the detection of fast electrons (of energy above 66 keV) and determination of their spatial and temporal characteristics in the ISTTOK experiment. Measurements of hard X-rays (HXR), which were emitted during ISTTOK discharges, have also been performed. Particular attention was paid to the correlation measurements of HXR pulses with run-away electron beams. (copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  12. Correlation of arterial stiffness index with carotid atherosclerosis in patients with primary hypertension

    Institute of Scientific and Technical Information of China (English)

    Wen-Hua Cai; Li-Min Li; Xue-Min Wang; Cui-Qing Sun; Hai-Wei Zhao; Hui Wang; Rui-Chao Liu

    2016-01-01

    Objective:To explore the correlation of arterial stiffness index with carotid atherosclerosis in patients with primary hypertension.Methods:A total of 86 patients with primary hypertension who were admitted in our hospital from January, 2013 to September, 2015 were included in the study, and divided into the carotid atherosclerosis group (IMT≥0.9 mm, with plaque being detected) and the pure hypertension group (normal IMT) according to the carotid artery color Doppler ultrasound results. According to the ambulatory blood pressure monitoring results, the carotid atherosclerosis group was divided into the low BPV (7.02-9.57) group and the high BPV (>9.57-14.29) group. The non-invasive ambulatory blood pressure monitoring apparatus was used for 24 h blood pressure monitoring, measuring time in the daytime: 6:00-21:59, measuring one time every 30 min; measuring time in the nighttime: 22:00-5:59, measuring one time every 60 min. The dSBP, dDBP, nSBP, nDBP, 24 h SBP, and 24 h DBP were recorded. BPV was expressed as 24 h SCV and 24 h DCV.Results:The dSBP, nSBP, 24 h SBP, 24 h DBP, and 24 h SCV in the carotid atherosclerosis group were significantly higher than those in the pure hypertension group, while the comparison of dDBP, nDBP, and 24 h DCV between the two groups was not statistically significant. The common carotid artery and external carotid artery IMT, and the mean IMT in the high BPV group were significantly higher than those in the low BPV group, and the number of carotid plaques being detected was significantly greater than that in the low BPV group.Conclusions:BPV is involved in the arterial functional and structural changes, resulting in the target organ damage. Detection of carotid IMT is of great significance in evaluating the early vascular damage and predicting the cardiovascular events; therefore, BPV monitoring should be strengthened during the diagnosis and treatment of hypertension.

  13. Quality of documentation of electronic medical information systems at primary health care units in Alexandria, Egypt.

    Science.gov (United States)

    Noureldin, M; Mosallam, R; Hassan, S Z

    2014-03-13

    Limited data are available about the implementation of electronic records systems in primary care in developing countries. The present study aimed to assess the quality of documentation in the electronic medical records at primary health care units in Alexandria, Egypt and to elicit physician's feedback on barriers and facilitators to the system. Data were collected at 7 units selected randomly from each administrative region and in each unit 50 paper-based records and their corresponding e-records were randomly selected for patients who visited the unit in the first 3 months of 2011. Administrative data were almost complete in both paper and e-records, but the completeness of clinical data varied between 60.0% and 100.0% across different units and types of record. The accuracy rate of the main diagnosis in e-records compared with paper-based records ranged between 44.0% and 82.0%. High workload and system complexity were the most frequently mentioned barriers to implementation of the e-records system.

  14. Suppression of electron magnetotunneling between parallel two-dimensional GaAs/InAs electron systems by the correlation interaction

    Energy Technology Data Exchange (ETDEWEB)

    Khanin, Yu. N.; Vdovin, E. E., E-mail: vdov62@yandex.ru [Russian Academy of Sciences, Institute of Microelectronics Technology and High Purity Materials (Russian Federation); Makarovsky, O. [University of Nottingham, School of Physics and Astronomy (United Kingdom); Henini, M. [University of Nottingham, School of Physics and Astronomy, Nottingham Nanotechnology and Nanoscience Center (United Kingdom)

    2013-09-15

    Magnetotunneling between two-dimensional GaAs/InAs electron systems in vertical resonant tunneling GaAs/InAs/AlAs heterostructures is studied. A new-type of singularity in the tunneling density of states, specifically a dip at the Fermi level, is found; this feature is drastically different from that observed previously for the case of tunneling between two-dimensional GaAs tunnel systems in terms of both the kind of functional dependence and the energy and temperature parameters. As before, this effect manifests itself in the suppression of resonant tunneling in a narrow range near zero bias voltage in a high magnetic field parallel to the current direction. Magnetic-field and temperature dependences of the effect's parameters are obtained; these dependences are compared with available theoretical and experimental data. The observed effect can be caused by a high degree of disorder in two-dimensional correlated electron systems as a result of the introduction of structurally imperfect strained InAs layers.

  15. Recent progress of probing correlated electron states by point contact spectroscopy

    Science.gov (United States)

    Lee, Wei-Cheng; Greene, Laura H.

    2016-09-01

    We review recent progress in point contact spectroscopy (PCS) to extract spectroscopic information out of correlated electron materials, with the emphasis on non-superconducting states. PCS has been used to detect bosonic excitations in normal metals, where signatures (e.g. phonons) are usually less than 1% of the measured conductance. In the superconducting state, point contact Andreev reflection (PCAR) has been widely used to study properties of the superconducting gap in various superconductors. It has been well-recognized that the corresponding conductance can be accurately fitted by the Blonder-Tinkham-Klapwijk (BTK) theory in which the AR occurring near the point contact junction is modeled by three parameters; the superconducting gap, the quasiparticle scattering rate, and a dimensionless parameter, Z, describing the strength of the potential barrier at the junction. AR can be as large as 100% of the background conductance, and only arises in the case of superconductors. In the last decade, there have been more and more experimental results suggesting that the point contact conductance could reveal new features associated with the unusual single electron dynamics in non-superconducting states, shedding a new light on exploring the nature of the competing phases in correlated materials. To correctly interpret these new features, it is crucial to re-examine the modeling of the point contact junctions, the formalism used to describe the single electron dynamics particularly in point contact spectroscopy, and the physical quantity that should be computed to understand the conductance. We will summarize the theories for point contact spectroscopy developed from different approaches and highlight these conceptual differences distinguishing point contact spectroscopy from tunneling-based probes. Moreover, we will show how the Schwinger-Kadanoff-Baym-Keldysh (SKBK) formalism together with the appropriate modeling of the nano-scale point contacts randomly distributed

  16. Correlation of Primary Hepatocellular Carcinoma with HBV Genotypes, Subgenotypes and Gene Mutations in Gansu Province

    Institute of Scientific and Technical Information of China (English)

    2014-01-01

    Objective To investigate the occurrence of basal core promoter (BCP) and pre-C mutations in patients with hepatitis B virus (HBV) infection in Gansu Province, China, and to analyze the correlation of HBV mutation and HBV genotype with primary hepatocellular carcinoma (HCC). Methods PCR-RFLP was applied to detect HBV subgenotypes, and the presence of the pre-C and BCP mutations in 62 patients with HCC, 70 patients with hepatitis B induced liver cirrhosis (LC) and 90 patients with chronic hepatitis B (CHB). Results In HCC patients, genotype C was the major genotype (70.97%). The pre-C mutation was found in 59.68%, 31.43% and 16.67% patients with HCC, LC and CHB, respectively. The frequency of BCP mutations was signiifcantly different between patients with HCC, LC and CHB (74.19%, 51.43% and 37.78%, respectively;χ2=30.727, 19.540, respectively,P < 0.01). Patients in HCC group had a higher incidence of pre-C as well as BCP mutations compared to the other groups. The prevalence of pre-C and BCP mutations was signiifcantly higher in patients with genotype C1 (44.32% and 69.32%, respectively) compared to patients with other subgenotypes (P < 0.05). Conclusions The incidence of pre-C and BCP mutations increases with disease progression. Pre-C and BCP mutations frequently occur in patients with genotype C1. HBV genotype C, pre-C mutations and BCP mutations are closely related to the occurrence of HCC.

  17. Electrophysiological evidence for a specific neural correlate of musical violation expectation in primary-school children.

    Science.gov (United States)

    James, Clara E; Cereghetti, Donato M; Roullet Tribes, Elodie; Oechslin, Mathias S

    2015-01-01

    The majority of studies on music processing in children used simple musical stimuli. Here, primary schoolchildren judged the appropriateness of musical closure in expressive polyphone music, while high-density electroencephalography was recorded. Stimuli ended either regularly or contained refined in-key harmonic transgressions at closure. The children discriminated the transgressions well above chance. Regular and transgressed endings evoked opposite scalp voltage configurations peaking around 400ms after stimulus onset with bilateral frontal negativity for regular and centro-posterior negativity (CPN) for transgressed endings. A positive correlation could be established between strength of the CPN response and rater sensitivity (d-prime). We also investigated whether the capacity to discriminate the transgressions was supported by auditory domain specific or general cognitive mechanisms, and found that working memory capacity predicted transgression discrimination. Latency and distribution of the CPN are reminiscent of the N400, typically observed in response to semantic incongruities in language. Therefore our observation is intriguing, as the CPN occurred here within an intra-musical context, without any symbols referring to the external world. Moreover, the harmonic in-key transgressions that we implemented may be considered syntactical as they transgress structural rules. Such structural incongruities in music are typically followed by an early right anterior negativity (ERAN) and an N5, but not so here. Putative contributive sources of the CPN were localized in left pre-motor, mid-posterior cingulate and superior parietal regions of the brain that can be linked to integration processing. These results suggest that, at least in children, processing of syntax and meaning may coincide in complex intra-musical contexts. Copyright © 2014 Elsevier Inc. All rights reserved.

  18. [Injuries treated in primary care in the Community of Madrid: analyses of electronic medical records].

    Science.gov (United States)

    Zoni, Ana Clara; Domínguez-Berjón, María Felicitas; Esteban-Vasallo, María Dolores; Regidor, Enrique

    2014-01-01

    To describe the incidence of injuries treated in primary care by type of injury, age groups, and sex in the publicly-funded health system of the region of Madrid in Spain. A descriptive cross sectional study was performed of injury episodes registered in the primary care electronic medical records of the health system of Madrid in 2011. We calculated the global incidence of injuries, injury-specific rates for fractures, sprains, wounds, burns, foreign body injuries, poisoning and bruises, and their rate ratios with 95% confidence intervals, all of which were stratified by sex and age groups. In 2011 there were 707,800 injury episodes (3.5% of all episodes treated in primary care). Most of the injuries occurred in women (54.0%) and in persons older than 34 years (58.0%). The most common injuries were wounds in men (35.3%) and bruises in women (30.6%). Overall, women had higher rates of injuries among the elderly and men had more injuries in the group younger than 15 years. By type of injury, the highest rates of fractures, burns and bruises were observed in the older population, foreign body injuries and wounds in children, sprains in youth, and poisonings in extreme ages. The special vulnerability of boys younger than 5 years and elderly women suggests that intervention strategies should be targeted to the specific needs of these groups. Copyright © 2013 SESPAS. Published by Elsevier Espana. All rights reserved.

  19. Electronic speckle pattern interferometric testing of JWST primary mirror segment assembly

    Science.gov (United States)

    Smith, Koby Z.; Chaney, David M.; Saif, Babak N.

    2011-09-01

    The James Webb Space Telescope (JWST) Primary Mirror Segment Assembly (PMSA) was required to meet NASA Technology Readiness Level (TRL) 06 requirements in the summer of 2006. These TRL06 requirements included verifying all mirror technology systems level readiness in simulated end-to-end operating conditions. In order to support the aggressive development and technology readiness schedule for the JWST Primary Mirror Segment Assembly (PMSA), a novel approach was implemented to verify the nanometer surface figure distortion effects on an in-process non-polished beryllium mirror surface. At the time that the TRL06 requirements needed to be met, a polished mirror segment had not yet been produced that could have utilized the baselined interferometric optical test station. The only JWST mirror segment available was a finished machined segment with an acid-etched optical surface. Therefore an Electronic Speckle Pattern Interferometer (ESPI) was used in coordination with additional metrology techniques to perform interferometric level optical testing on a non-optical surface. An accelerated, rigorous certification program was quickly developed for the ESPI to be used with the unfinished optical surface of the primary mirror segment. The ESPI was quickly implemented into the PMSA test program and optical testing was very successful in quantifying the nanometer level surface figure deformation changes in the PMSA due to assembly, thermal cycling, vibration, and acoustic testing. As a result of the successful testing, the PMSA passed all NASA TRL06 readiness requirements.

  20. Compositional phase stability of strongly correlated electron materials within DFT+U

    Science.gov (United States)

    Isaacs, Eric B.; Marianetti, Chris A.

    2017-01-01

    Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics. In this work, we employ the density functional theory plus U (DFT +U ) formalism to address the effects of local correlations due to transition metal d electrons on compositional phase stability in the prototype phase stable and separating materials LixCoO2 and olivine LixFePO4 , respectively. We introduce a spectral decomposition of the DFT +U total energy, revealing the distinct roles of the filling and ordering of the d orbital correlated subspace. The on-site interaction U drives both of these very different materials systems towards phase separation, stemming from enhanced ordering of the d orbital occupancies in the x =0 and x =1 species, whereas changes in the overall filling of the d shell contribute negligibly. We show that DFT +U formation energies are qualitatively consistent with experiments for phase stable LixCoO2 , phase separating LixFePO4 , and phase stable LixCoPO4 . However, we find that charge ordering plays a critical role in the energetics at intermediate x , strongly dampening the tendency for the Hubbard U to drive phase separation. Most relevantly, the phase stability of Li1 /2CoO2 within DFT +U is qualitatively incorrect without allowing charge ordering, which is problematic given that neither charge ordering nor the band gap that it induces are observed in experiment. We demonstrate that charge ordering arises from the correlated subspace interaction energy as opposed to the double counting. Additionally, we predict the Li order-disorder transition temperature for Li1 /2CoO2 , demonstrating that the unphysical charge ordering within DFT +U renders the method problematic, often producing unrealistically large results. Our findings motivate the need for other advanced techniques, such as DFT plus dynamical mean-field theory, for total energies in strongly correlated materials.

  1. Correlative infrared-electron nanoscopy reveals the local structure-conductivity relationship in zinc oxide nanowires.

    Science.gov (United States)

    Stiegler, J M; Tena-Zaera, R; Idigoras, O; Chuvilin, A; Hillenbrand, R

    2012-01-01

    High-resolution characterization methods play a key role in the development, analysis and optimization of nanoscale materials and devices. Because of the various material properties, only a combination of different characterization techniques provides a comprehensive understanding of complex functional materials. Here we introduce correlative infrared-electron nanoscopy, a novel method yielding transmission electron microscope and infrared near-field images of one and the same nanostructure. While transmission electron microscopy provides structural information up to the atomic level, infrared near-field imaging yields nanoscale maps of chemical composition and conductivity. We demonstrate the method's potential by studying the relation between conductivity and crystal structure in ZnO nanowire cross-sections. The combination of infrared conductivity maps and the local crystal structure reveals a radial free-carrier gradient, which inversely correlates to the density of extended crystalline defects. Our method opens new avenues for studying the local interplay between structure, conductivity and chemical composition in widely different material systems.

  2. Correlative infrared-electron nanoscopy reveals the local structure-conductivity relationship in zinc oxide nanowires

    Science.gov (United States)

    Stiegler, J. M.; Tena-Zaera, R.; Idigoras, O.; Chuvilin, A.; Hillenbrand, R.

    2012-10-01

    High-resolution characterization methods play a key role in the development, analysis and optimization of nanoscale materials and devices. Because of the various material properties, only a combination of different characterization techniques provides a comprehensive understanding of complex functional materials. Here we introduce correlative infrared-electron nanoscopy, a novel method yielding transmission electron microscope and infrared near-field images of one and the same nanostructure. While transmission electron microscopy provides structural information up to the atomic level, infrared near-field imaging yields nanoscale maps of chemical composition and conductivity. We demonstrate the method's potential by studying the relation between conductivity and crystal structure in ZnO nanowire cross-sections. The combination of infrared conductivity maps and the local crystal structure reveals a radial free-carrier gradient, which inversely correlates to the density of extended crystalline defects. Our method opens new avenues for studying the local interplay between structure, conductivity and chemical composition in widely different material systems.

  3. Correlative light/electron microscopy for the investigation of microbial mats from Black Sea Cold Seeps.

    Science.gov (United States)

    Wrede, Christoph; Heller, Christina; Reitner, Joachim; Hoppert, Michael

    2008-05-01

    In several fields of cell biology, correlative microscopy is applied to compare the structure of objects at high resolution under the electron microscope with low resolution light microscopy images of the same sample. It is, however, difficult to prepare samples and marker systems that are applicable for both microscopic techniques for the same specimen at the same time. In our studies, we used microbial mats from Cold Seep communities for a simple and rapid correlative microscopy method. The mats consist of bacterial and archaeal microorganisms, coupling reverse methanogenesis to the reduction of sulfate. The reverse methanogenic pathway also generates carbonates that precipitate inside the mat and may be the main reason for the formation of a microbial reef. The mat shows highly differentiated aggregates of various organisms, tightly interconnected by extracellular polysaccharides. In order to investigate the role of EPS as adhesive mucilage for the biofilm and as a precipitation matrix for carbonate minerals, samples were embedded in a hydrophilic resin (Lowicryl K4 M). Sections were suitable for light as well as electron microscopy in combination with lectins, either labeled with a fluorescent marker or with colloidal gold. This allows lectin mapping at low resolution for light microscopy in direct comparison with a highly resolved electron microscopic image.

  4. Correlative Aspects of the Solar Electron Neutrino Flux and Solar Activity

    Science.gov (United States)

    Wilson, Robert M.

    2000-01-01

    Between 1970 and 1994, the Homestake Solar Neutrino Detector obtained 108 observations of the solar electron neutrino flux (less than 0.814 MeV). The "best fit" values derived from these observations suggest an average daily production rate of about 0.485 Ar-37 atom per day, a rate equivalent to about 2.6 SNU (solar neutrino units) or about a factor of 3 below the expected rate from the standard solar model. In order to explain, at least, a portion of this discrepancy, some researchers have speculated that the flux of solar neutrinos is variable, possibly being correlated with various markers of the solar cycle (e.g., sunspot number, the Ap index, etc.). In this paper, using the larger "standard data set," the issue of correlative behavior between solar electron neutrino flux and solar activity is re-examined. The results presented here clearly indicate that no statistically significant association exists between any of the usual markers of solar activity and the solar electron neutrino flux.

  5. Importance of conduction electron correlation in a Kondo lattice, Ce{sub 2}CoSi{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Patil, Swapnil; Pandey, Sudhir K; Medicherla, V R R; Singh, R S; Bindu, R; Sampathkumaran, E V; Maiti, Kalobaran, E-mail: kbmaiti@tifr.res.i [Department of Condensed Matter Physics and Materials Science, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai-400 005 (India)

    2010-06-30

    Kondo systems are usually described by the interaction of the correlation induced local moments with the highly itinerant conduction electrons. Here, we study the role of electron correlations among conduction electrons in the electronic structure of a Kondo lattice compound, Ce{sub 2}CoSi{sub 3}, using high resolution photoemission spectroscopy and ab initio band structure calculations, where Co 3d electrons contribute in the conduction band. High energy resolution employed in the measurements helped to reveal the signatures of Ce 4f states derived Kondo resonance features at the Fermi level and the dominance of Co 3d contributions at higher binding energies in the conduction band. The lineshape of the experimental Co 3d band is found to be significantly different from that obtained from the band structure calculations within the local density approximations, LDA. Consideration of electron-electron Coulomb repulsion, U, among Co 3d electrons within the LDA + U method leads to a better representation of experimental results. The signature of an electron correlation induced satellite feature is also observed in the Co 2p core level spectrum. These results clearly demonstrate the importance of the electron correlation among conduction electrons in deriving the microscopic description of such Kondo systems.

  6. Electronic structure and correlations of vitamin B12 studied within the Haldane-Anderson impurity model

    Science.gov (United States)

    Kandemir, Zafer; Mayda, Selma; Bulut, Nejat

    2016-04-01

    We study the electronic structure and correlations of vitamin B12 (cyanocobalamine) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition-metal impurity in a semiconductor host. The parameters of the effective Haldane-Anderson model are obtained within the Hartree-Fock (HF) approximation. The quantum Monte Carlo (QMC) technique is then used to calculate the one-electron and magnetic correlation functions of this effective model. We observe that new states form inside the semiconductor gap found by HF due to the intra-orbital Coulomb interaction at the impurity 3d orbitals. In particular, the lowest unoccupied states correspond to an impurity bound state, which consists of states from mainly the CN axial ligand and the corrin ring as well as the Co eg-like orbitals. We also observe that the Co (3d) orbitals can develop antiferromagnetic correlations with the surrounding atoms depending on the filling of the impurity bound states. In addition, we make comparisons of the HF+QMC data with the density functional theory calculations. We also discuss the photoabsorption spectrum of cyanocobalamine.

  7. Performance of Dynamically Simulated Reference Patterns for Cross-Correlation Electron Backscatter Diffraction.

    Science.gov (United States)

    Jackson, Brian E; Christensen, Jordan J; Singh, Saransh; De Graef, Marc; Fullwood, David T; Homer, Eric R; Wagoner, Robert H

    2016-08-01

    High-resolution (or "cross-correlation") electron backscatter diffraction analysis (HR-EBSD) utilizes cross-correlation techniques to determine relative orientation and distortion of an experimental electron backscatter diffraction pattern with respect to a reference pattern. The integrity of absolute strain and tetragonality measurements of a standard Si/SiGe material have previously been analyzed using reference patterns produced by kinematical simulation. Although the results were promising, the noise levels were significantly higher for kinematically produced patterns, compared with real patterns taken from the Si region of the sample. This paper applies HR-EBSD techniques to analyze lattice distortion in an Si/SiGe sample, using recently developed dynamically simulated patterns. The results are compared with those from experimental and kinematically simulated patterns. Dynamical patterns provide significantly more precision than kinematical patterns. Dynamical patterns also provide better estimates of tetragonality at low levels of distortion relative to the reference pattern; kinematical patterns can perform better at large values of relative tetragonality due to the ability to rapidly generate patterns relating to a distorted lattice. A library of dynamically generated patterns with different lattice parameters might be used to achieve a similar advantage. The convergence of the cross-correlation approach is also assessed for the different reference pattern types.

  8. A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction

    Science.gov (United States)

    Chatterjee, Koushik; Pastorczak, Ewa; Jawulski, Konrad; Pernal, Katarzyna

    2016-06-01

    A perfect-pairing generalized valence bond (GVB) approximation is known to be one of the simplest approximations, which allows one to capture the essence of static correlation in molecular systems. In spite of its attractive feature of being relatively computationally efficient, this approximation misses a large portion of dynamic correlation and does not offer sufficient accuracy to be generally useful for studying electronic structure of molecules. We propose to correct the GVB model and alleviate some of its deficiencies by amending it with the correlation energy correction derived from the recently formulated extended random phase approximation (ERPA). On the examples of systems of diverse electronic structures, we show that the resulting ERPA-GVB method greatly improves upon the GVB model. ERPA-GVB recovers most of the electron correlation and it yields energy barrier heights of excellent accuracy. Thanks to a balanced treatment of static and dynamic correlation, ERPA-GVB stays reliable when one moves from systems dominated by dynamic electron correlation to those for which the static correlation comes into play.

  9. Improvements in Chronic Primary Insomnia after Exercise Training Are Correlated with Changes in Metabolic and Hormonal Profile

    Directory of Open Access Journals (Sweden)

    Alexandre Abilio de Souza Teixeira

    2014-01-01

    Full Text Available Objective. The objective of this study was to correlate metabolic and hormonal parameters before and after 8, 16, and 24 weeks (wk of moderate aerobic training in individuals with chronic primary insomnia. Method. Four male and sixteen female volunteers (adults, sedentary, and healthy performed exercise training for 24 weeks. Blood and Pittsburgh Sleep Quality Index (PSQI was obtained at baseline, 8, 16, and 24 wk of training. Results. PSQI scores decreased after 8, 16, and 24 wk of training regarding baseline values. Indeed, total sleep time (TST increased after 16 and 24 wk of exercise training regarding baseline values. The correlations were analyzed using the delta (Δ values (Δ1=8 wk less baseline; Δ2=16 wk less baseline; Δ3=24 wk less baseline. We have observed a negative correlation for Δ1 between TST and cortisol, a positive correlation for Δ3 between TST and growth hormone, a negative correlation for Δ1 between TST and VLDL, a negative correlation for Δ1 between TST and triacylglycerols, and a negative correlation for Δ1 and Δ2 between TST and thyroid-stimulating hormone. Conclusion. The exercise training improved the sleep quality of patients with chronic primary insomnia.

  10. Electron-correlation-induced band renormalization and Mott transition in Ca1-xSrxVO3

    Institute of Scientific and Technical Information of China (English)

    Wang Guang-Tao; Zhang Min-Ping; Zheng Li-Hua

    2011-01-01

    We present the local density approximate+Gutzwiller results for the electronic structure of Ca1-xSryVO3. The substitution of Sr 2+ by Ca2+ reduces the bandwidth,as the V-O-V bond angle decreases from 180°for SrVO3 to about 160°for CaVO3. However,we find that the bandwidth decrease induced by the V-O-V bond angle decrease is smaller as compared to that induced by electron correlation. In correlated electron systems,such as Ca1-xSr. V03,the correlation effect of 3d electrons plays a leading role in determining the bandwidth. The electron correlation effect and crystal field splitting collaboratively determine whether the compounds will be in a metal state or in a Mottinsulator phase.

  11. Neuromimetic Circuits with Synaptic Devices Based on Strongly Correlated Electron Systems

    Science.gov (United States)

    Ha, Sieu D.; Shi, Jian; Meroz, Yasmine; Mahadevan, L.; Ramanathan, Shriram

    2014-12-01

    Strongly correlated electron systems such as the rare-earth nickelates (R NiO3 , R denotes a rare-earth element) can exhibit synapselike continuous long-term potentiation and depression when gated with ionic liquids; exploiting the extreme sensitivity of coupled charge, spin, orbital, and lattice degrees of freedom to stoichiometry. We present experimental real-time, device-level classical conditioning and unlearning using nickelate-based synaptic devices in an electronic circuit compatible with both excitatory and inhibitory neurons. We establish a physical model for the device behavior based on electric-field-driven coupled ionic-electronic diffusion that can be utilized for design of more complex systems. We use the model to simulate a variety of associate and nonassociative learning mechanisms, as well as a feedforward recurrent network for storing memory. Our circuit intuitively parallels biological neural architectures, and it can be readily generalized to other forms of cellular learning and extinction. The simulation of neural function with electronic device analogs may provide insight into biological processes such as decision making, learning, and adaptation, while facilitating advanced parallel information processing in hardware.

  12. Correlation of live-cell imaging with volume scanning electron microscopy.

    Science.gov (United States)

    Lucas, Miriam S; Günthert, Maja; Bittermann, Anne Greet; de Marco, Alex; Wepf, Roger

    2017-01-01

    Live-cell imaging is one of the most widely applied methods in live science. Here we describe two setups for live-cell imaging, which can easily be combined with volume SEM for correlative studies. The first procedure applies cell culture dishes with a gridded glass support, which can be used for any light microscopy modality. The second approach is a flow-chamber setup based on Ibidi μ-slides. Both live-cell imaging strategies can be followed up with serial blockface- or focused ion beam-scanning electron microscopy. Two types of resin embedding after heavy metal staining and dehydration are presented making best use of the particular advantages of each imaging modality: classical en-bloc embedding and thin-layer plastification. The latter can be used only for focused ion beam-scanning electron microscopy, but is advantageous for studying cell-interactions with specific substrates, or when the substrate cannot be removed. En-bloc embedding has diverse applications and can be applied for both described volume scanning electron microscopy techniques. Finally, strategies for relocating the cell of interest are discussed for both embedding approaches and in respect to the applied light and scanning electron microscopy methods. Copyright © 2017 Elsevier Inc. All rights reserved.

  13. Effects of valence, geometry and electronic correlations on transport in transition metal benzene sandwich molecules

    Science.gov (United States)

    Karolak, M.; Jacob, D.

    2016-11-01

    We study the impact of the valence and the geometry on the electronic structure and transport properties of different transition metal-benzene sandwich molecules bridging the tips of a Cu nanocontact. Our density-functional calculations show that the electronic transport properties of the molecules depend strongly on the molecular geometry which can be controlled by the nanocontact tips. Depending on the valence of the transition metal center certain molecules can be tuned in and out of half-metallic behaviour facilitating potential spintronics applications. We also discuss our results in the framework of an Anderson impurity model, indicating cases where the inclusion of local correlations alters the ground state qualitatively. For Co and V centered molecules we find indications of an orbital Kondo effect.

  14. Enhanced thermoelectric power and electronic correlations in RuSe2

    Science.gov (United States)

    Wang, Kefeng; Wang, Aifeng; Tomic, A.; Wang, Limin; Abeykoon, A. M. Milinda; Dooryhee, E.; Billinge, S. J. L.; Petrovic, C.

    2015-04-01

    We report the electronic structure, electric and thermal transport properties of Ru1-xIrxSe2 (x ≤ 0.2). RuSe2 is a semiconductor that crystallizes in a cubic pyrite unit cell. The Seebeck coefficient of RuSe2 exceeds -200 μV/K around 730 K. Ir substitution results in the suppression of the resistivity and the Seebeck coefficient, suggesting the removal of the peaks in density of states near the Fermi level. Ru0.8Ir0.2Se2 shows a semiconductor-metal crossover at about 30 K. The magnetic field restores the semiconducting behavior. Our results indicate the importance of the electronic correlations in enhanced thermoelectricity of RuSb2.

  15. Enhanced thermoelectric power and electronic correlations in RuSe2

    Directory of Open Access Journals (Sweden)

    Kefeng Wang

    2015-04-01

    Full Text Available We report the electronic structure, electric and thermal transport properties of Ru1−xIrxSe2 (x ≤ 0.2. RuSe2 is a semiconductor that crystallizes in a cubic pyrite unit cell. The Seebeck coefficient of RuSe2 exceeds −200 μV/K around 730 K. Ir substitution results in the suppression of the resistivity and the Seebeck coefficient, suggesting the removal of the peaks in density of states near the Fermi level. Ru0.8Ir0.2Se2 shows a semiconductor-metal crossover at about 30 K. The magnetic field restores the semiconducting behavior. Our results indicate the importance of the electronic correlations in enhanced thermoelectricity of RuSb2.

  16. Design of a correlation electron cyclotron emission diagnostic for Alcator C-Moda)

    Science.gov (United States)

    Sung, C.; White, A. E.; Irby, J. H.; Leccacorvi, R.; Vieira, R.; Oi, C. Y.; Peebles, W. A.; Nguyen, X.

    2012-10-01

    A correlation electron cyclotron emission (CECE) diagnostic has been installed in Alcator C-Mod. In order to measure electron temperature fluctuations, this diagnostic uses a spectral decorrelation technique. Constraints obtained with nonlinear gyrokinetic simulations guided the design of the optical system and receiver. The CECE diagnostic is designed to measure temperature fluctuations which have kθ ≤ 4.8 cm-1 (kθρs < 0.5) using a well-focused beam pattern. Because the CECE diagnostic is a dedicated turbulence diagnostic, the optical system is also flexible, which allows for various collimating lenses and antenna to be used. The system overview and the demonstration of its operability as designed are presented in this paper.

  17. Correlation between morphology, electron band structure, and resistivity of Pb atomic chains on the Si(5 5 3)-Au surface.

    Science.gov (United States)

    Jałochowski, M; Kwapiński, T; Łukasik, P; Nita, P; Kopciuszyński, M

    2016-07-20

    Structural and electron transport properties of multiple Pb atomic chains fabricated on the Si(5 5 3)-Au surface are investigated using scanning tunneling spectroscopy, reflection high electron energy diffraction, angular resolved photoemission electron spectroscopy and in situ electrical resistance. The study shows that Pb atomic chains growth modulates the electron band structure of pristine Si(5 5 3)-Au surface and hence changes its sheet resistivity. Strong correlation between chains morphology, electron band structure and electron transport properties is found. To explain experimental findings a theoretical tight-binding model of multiple atomic chains interacting on effective substrate is proposed.

  18. Correlating metabolic and anatomic responses of primary lung cancers to radiotherapy by combined F-18 FDG PET-CT imaging

    Directory of Open Access Journals (Sweden)

    Grills Inga

    2007-05-01

    Full Text Available Abstract Background To correlate the metabolic changes with size changes for tumor response by concomitant PET-CT evaluation of lung cancers after radiotherapy. Methods 36 patients were studied pre- and post-radiotherapy with18FDG PET-CT scans at a median interval of 71 days. All of the patients were followed clinically and radiographically after a mean period of 342 days for assessment of local control or failure rates. Change in size (sum of maximum orthogonal diameters was correlated with that of maximum standard uptake value (SUV of the primary lung cancer before and after conventional radiotherapy. Results There was a significant reduction in both SUV and size of the primary cancer after radiotherapy (p Conclusion Correlating and incorporating metabolic change by PET into size change by concomitant CT is more sensitive in assessing therapeutic response than CT alone.

  19. Correlational and thermodynamic properties of finite-temperature electron liquids in the hypernetted-chain approximation

    Science.gov (United States)

    Tanaka, Shigenori

    2016-12-01

    Correlational and thermodynamic properties of homogeneous electron liquids at finite temperatures are theoretically analyzed in terms of dielectric response formalism with the hypernetted-chain (HNC) approximation and its modified version. The static structure factor and the local-field correction to describe the strong Coulomb-coupling effects beyond the random-phase approximation are self-consistently calculated through solution to integral equations in the paramagnetic (spin unpolarized) and ferromagnetic (spin polarized) states. In the ground state with the normalized temperature θ =0 , the present HNC scheme well reproduces the exchange-correlation energies obtained by quantum Monte Carlo (QMC) simulations over the whole fluid phase (the coupling constant rs≤100 ), i.e., within 1% and 2% deviations from putative best QMC values in the paramagnetic and ferromagnetic states, respectively. As compared with earlier studies based on the Singwi-Tosi-Land-Sjölander and modified convolution approximations, some improvements on the correlation energies and the correlation functions including the compressibility sum rule are found in the intermediate to strong coupling regimes. When applied to the electron fluids at intermediate Fermi degeneracies (θ ≈1 ), the static structure factors calculated in the HNC scheme show good agreements with the results obtained by the path integral Monte Carlo (PIMC) simulation, while a small negative region in the radial distribution function is observed near the origin, which may be associated with a slight overestimation for the exchange-correlation hole in the HNC approximation. The interaction energies are calculated for various combinations of density and temperature parameters ranging from strong to weak degeneracy and from weak to strong coupling, and the HNC values are then parametrized as functions of rs and θ. The HNC exchange-correlation free energies obtained through the coupling-constant integration show reasonable

  20. Accurate exchange-correlation energies for the warm dense electron gas

    OpenAIRE

    Malone, FD; Blunt, NS; Brown, EW; Lee, DKK; Spencer, JS; Foulkes, WMC; Shepherd, JJ

    2016-01-01

    Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the $k$-space configurati...

  1. Femtosecond x-ray free electron laser pulse duration measurement from spectral correlation function

    Directory of Open Access Journals (Sweden)

    A. A. Lutman

    2012-03-01

    Full Text Available We present a novel method for measuring the duration of femtosecond x-ray pulses from self-amplified spontaneous emission free electron lasers by performing statistical analysis in the spectral domain. Analytical expressions of the spectral correlation function were derived in the linear regime to extract both the pulse duration and the spectrometer resolution. Numerical simulations confirmed that the method can be also used in the nonlinear regime. The method was demonstrated experimentally at the Linac Coherent Light Source by measuring pulse durations down to 13 fs FWHM.

  2. Inhomogeneous electronic state near the insulator-to-metal transition in the correlated oxide VO2

    Science.gov (United States)

    Frenzel, A.; Qazilbash, M. M.; Brehm, M.; Chae, Byung-Gyu; Kim, Bong-Jun; Kim, Hyun-Tak; Balatsky, A. V.; Keilmann, F.; Basov, D. N.

    2009-09-01

    We investigate the percolative insulator-to-metal transition (IMT) in films of the correlated material vanadium dioxide (VO2) . Scattering-type scanning near-field infrared microscopy and atomic force microscopy were used to explore the relationship between the nucleation of metallic regions and the topography in insulating VO2 . We demonstrate that the IMT begins within 10 nm from grain boundaries and crevices by using mean curvature and statistical analysis. We also observe coexistence of insulating and metallic domains in a single crystalline grain that points to intrinsic inhomogeneity in VO2 due to competing electronic phases in the IMT regime.

  3. Communication: Uncovering correlated vibrational cooling and electron transfer dynamics with multidimensional spectroscopy

    Science.gov (United States)

    Guo, Zhenkun; Giokas, Paul G.; Cheshire, Thomas P.; Williams, Olivia F.; Dirkes, David J.; You, Wei; Moran, Andrew M.

    2016-09-01

    Analogues of 2D photon echo methods in which two population times are sampled have recently been used to expose heterogeneity in chemical kinetics. In this work, the two population times sampled for a transition metal complex are transformed into a 2D rate spectrum using the maximum entropy method. The 2D rate spectrum suggests heterogeneity in the vibrational cooling (VC) rate within the ensemble. In addition, a cross peak associated with VC and back electron transfer (BET) dynamics reveals correlation between the two processes. We hypothesize that an increase in the strength of solute-solvent interactions, which accelerates VC, drives the system toward the activationless regime of BET.

  4. Short Range Correlations in Nuclei at Large xbj through Inclusive Quasi-Elastic Electron Scattering

    Energy Technology Data Exchange (ETDEWEB)

    Ye, Zhihong [Univ. of Virginia, Charlottesville, VA (United States)

    2013-12-01

    The experiment, E08-014, in Hall-A at Jefferson Lab aims to study the short-range correlations (SRC) which are necessary to explain the nuclear strength absent in the mean field theory. The cross sections for 2H, 3He, 4He, 12C, 40Ca and 48Ca, were measured via inclusive quasi-elastic electron scattering from these nuclei in a Q2 range between 0.8 and 2.8 (GeV/c)2 for x>1. The cross section ratios of heavy nuclei to 2H were extracted to study two-nucleon SRC for 1

  5. 2-Dimensional CFD Simulation and Correlation Development for Optimization of Fin Heatsinks in Electronic Cooling

    Institute of Scientific and Technical Information of China (English)

    Jing YANG; Li WANG; Huazhi LI

    2001-01-01

    CFD has penetrated into the field of electronic cooling for some time. Both parallel and staggered plate fin heatsinks are widely used in modern computers. This paper presents the ways to make most use of CFD in optimization design of those heatsinks: the flow and heat transfer of staggered and parallel plate fm heatsinks of various geometry were simulated by using Fluent 5.0 commercial CFD code. Based on 60 different simulation solutions, two correlations, concerning Nusselt number and friction factor as the functions of geometrical and operational parameters of the heatsinks were developed. The presentation parameter examination was also performed by comparing the numerical solutions with the analytical solutions of parallel plate arrays, showing that the correct parameters are used in the correlations.

  6. Using Electronic Patient Records to Discover Disease Correlations and Stratify Patient Cohorts

    DEFF Research Database (Denmark)

    Roque, Francisco S.; Jensen, Peter B.; Schmock, Henriette

    2011-01-01

    Electronic patient records remain a rather unexplored, but potentially rich data source for discovering correlations between diseases. We describe a general approach for gathering phenotypic descriptions of patients from medical records in a systematic and non-cohort dependent manner. By extracting...... phenotype information from the free-text in such records we demonstrate that we can extend the information contained in the structured record data, and use it for producing fine-grained patient stratification and disease co-occurrence statistics. The approach uses a dictionary based on the International...... Classification of Disease ontology and is therefore in principle language independent. As a use case we show how records from a Danish psychiatric hospital lead to the identification of disease correlations, which subsequently can be mapped to systems biology frameworks....

  7. The Detection of Defects in Optical Fibers Using a Hybrid Opto-electronic Correlator

    Institute of Scientific and Technical Information of China (English)

    LIU Yange; LIU Wei; ZHANG Yimo; ZHOU Ge

    2000-01-01

    A hybrid opto-electronic correlator for detecting defects in optical fibers is proposed. After the light from a He-Ne laser being expanded and filtered it is not collimated but directly passes a Fourier transform lens and illuminates a reference fiber and a test fiber at the same input plane. The Fourier transform spectrum of the two fibers is therefore obtained at the rear focal plane of the lens, where it is sampled via a CCD array connected with a computer through a frame grabber. The computer performs filter, inverse Fourier transform and setting threshold operation on classification. The system is an equivalent of joint transform correlator with a Fourier lens of long focal length. The experiment results for optical fibers having incoordinate defects are presented. The results indicate that the system can be used for fiber defect detection, and has the advantages of high identification, compact configuration, easy adjustment and flexible manipulation.

  8. Correlation analysis for preseismic total electron content anomalies around the 2011 Tohoku-Oki earthquake

    Science.gov (United States)

    Iwata, Takuya; Umeno, Ken

    2016-09-01

    We can observe the changes of Total Electron Content, TEC, in ionosphere by analyzing the data from Global Navigation Satellite Systems (GNSS) satellites. Up to now, preseismic TEC anomalies have been reported in several papers. However, they are not so clear as coseismic TEC anomalies, and their analysis methods have some problems for practical earthquake prediction. One factor making it difficult to detect TEC anomalies is large noises in TEC data. Nonnegligible TEC disturbances are caused by many natural mechanisms. To overcome this difficulty, we propose correlation analyses between one GNSS station and GNSS stations surrounding it. First, we model TEC time series over a few hours using polynomial functions of time. Second, we calculate prediction errors as the departure of the TEC time series from the models over time scale of a few minutes and define it as the TEC anomaly. Third, we calculate the correlation between anomaly of one GNSS station and those at the surrounding stations. Although such a correlation method has long been used for radio communications, in particular for spread spectrum communications and very long baseline interferometry to increase signal-to-noise ratio, it has not been widely applied for TEC analysis. As a result of our method, we demonstrate that the correlation analysis can detect preseismic anomalies about 1 h before the 2011 Tohoku-Oki earthquake on 11 March (Mw 9.0), 20 min before the foreshock on 9 March and 40 min before the aftershock on 7 April (Mw 7.3).

  9. White matter disease correlates with lexical retrieval deficits in primary progressive aphasia

    Directory of Open Access Journals (Sweden)

    John P. Powers

    2013-12-01

    Full Text Available Objective: To relate fractional anisotropy changes associated with the semantic and logopenic variants of primary progressive aphasia to measures of lexical retrieval.Methods: We collected neuropsychological testing, volumetric MRI, and diffusion-weighted imaging on semantic variant primary progressive aphasia (n=11 and logopenic variant primary progressive aphasia (n=13 patients diagnosed using published criteria. We also acquired neuroimaging data on a group of demographically comparable healthy seniors (n=34. Fractional anisotropy was calculated and analyzed using a white matter tract-specific analysis approach. This approach utilizes anatomically guided data reduction to increase sensitivity and localizes results within canonically defined tracts. We used non-parametric, cluster-based statistical analysis to relate language performance to fractional anisotropy and determine regions of reduced fractional anisotropy in patients. Results: We found widespread fractional anisotropy reductions in white matter for both variants of primary progressive aphasia. Fractional anisotropy was related to both confrontation naming and category naming fluency performance in left uncinate fasciculus and corpus callosum in semantic variant primary progressive aphasia and left superior and inferior longitudinal fasciculi in logopenic variant primary progressive aphasia. Conclusions: Semantic variant primary progressive aphasia and logopenic variant primary progressive aphasia are associated with distinct disruptions of a large-scale network implicated in lexical retrieval, and the white matter disease in each phenotype may contribute to language impairments including lexical retrieval.

  10. Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate

    Energy Technology Data Exchange (ETDEWEB)

    Yedukondalu, N.; Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in [Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad, Telangana 500046 (India)

    2015-11-28

    Mercury Fulminate (MF) is one of the well-known primary explosives since 17th century and it has rendered invaluable service over many years. However, the correct molecular and crystal structures are determined recently after 300 years of its discovery. In the present study, we report pressure dependent structural, elastic, electronic and optical properties of MF. Non-local correction methods have been employed to capture the weak van der Waals interactions in layered and molecular energetic MF. Among the non-local correction methods tested, optB88-vdW method works well for the investigated compound. The obtained equilibrium bulk modulus reveals that MF is softer than the well known primary explosives Silver Fulminate (SF), silver azide and lead azide. MF exhibits anisotropic compressibility (b > a > c) under pressure, consequently the corresponding elastic moduli decrease in the following order: C{sub 22} > C{sub 11} > C{sub 33}. The structural and mechanical properties suggest that MF is more sensitive to detonate along c-axis (similar to RDX) due to high compressibility of Hg⋯O non-bonded interactions along that axis. Electronic structure and optical properties were calculated including spin-orbit (SO) interactions using full potential linearized augmented plane wave method within recently developed Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The calculated TB-mBJ electronic structures of SF and MF show that these compounds are indirect bandgap insulators. Also, SO coupling is found to be more pronounced for 4d and 5d-states of Ag and Hg atoms of SF and MF, respectively. Partial density of states and electron charge density maps were used to describe the nature of chemical bonding. Ag—C bond is more directional than Hg—C bond which makes SF to be more unstable than MF. The effect of SO coupling on optical properties has also been studied and found to be significant for both (SF and MF) of the compounds.

  11. Restricted Path-Integral Molecular Dynamics for Simulating the Correlated Electron Plasma in Warm Dense Matter

    Science.gov (United States)

    Kapila, Vivek; Deymier, Pierre; Runge, Keith

    2011-10-01

    Several areas of study including heavy ion beam, large scale laser, and high pressure or Thomson scattering studies necessitate a fundamental understanding of warm dense matter (WDM) i.e. matter at high temperature and high density. The WDM regime, however, lacks any adequate highly developed class of simulation methods. Recent progress to address this deficit has been the development of orbital-free Density Functional Theory (ofDFT). However, scant benchmark information is available on temperature and pressure dependence of simple but realistic models in WDM regime. The present work aims to fill this critical gap using the restricted path-integral molecular dynamics (rPIMD) method. Within the discrete path integral representation, electrons are described as harmonic necklaces. Quantum exchange takes the form of cross linking between electron necklaces. The fermion sign problem is addressed by restricting the density matrix to positive values. The molecular dynamics algorithm is employed to sample phase space. Here, we focus on the behavior of strongly correlated electron plasmas under WDM conditions. We compute the kinetic and potential energies and compare them to those obtained with the ofDFT method. Several areas of study including heavy ion beam, large scale laser, and high pressure or Thomson scattering studies necessitate a fundamental understanding of warm dense matter (WDM) i.e. matter at high temperature and high density. The WDM regime, however, lacks any adequate highly developed class of simulation methods. Recent progress to address this deficit has been the development of orbital-free Density Functional Theory (ofDFT). However, scant benchmark information is available on temperature and pressure dependence of simple but realistic models in WDM regime. The present work aims to fill this critical gap using the restricted path-integral molecular dynamics (rPIMD) method. Within the discrete path integral representation, electrons are described as

  12. Prevalence and socio-demographic correlates of stunting and thinness among Pakistani primary school children

    Directory of Open Access Journals (Sweden)

    Shahid Ubeera

    2011-10-01

    Full Text Available Abstract Background Child growth is internationally recognized as an important indicator of nutritional status and health in populations. Child under-nutrition is estimated to be the largest contributor to global burden of disease, and it clusters in South Asia but literature on under-nutrition among school-aged children is difficult to find in this region. The study aimed to assess the prevalence and socio-demographic correlates of stunting and thinness among Pakistani primary school children. Methods A population-based cross-sectional study was conducted with a representative multistage cluster sample of 1860 children aged 5-12 years in Lahore, Pakistan. Stunting ( Results Eight percent (95% CI 6.9-9.4 children were stunted and 10% (95% CI 8.7-11.5 children were thin. Stunting and thinness were not significantly associated with gender. Prevalence of stunting significantly increased with age among both boys and girls (both P 8 years, rural area and urban area with low SES, low-income neighborhoods, lower parental education, more siblings, crowded housing and smoking in living place (all P 10 years (P = 0.003, more siblings (P = 0.016 and crowded housing (P = 0.006. In multivariate logistic regression analyses adjusted simultaneously for all factors, older age (aOR 3.60, 95% CI 1.89-6.88, urban area with low SES (aOR 2.58, 95% CI 1.15-5.81 and low-income neighborhoods (aOR 4.62, 95% CI 1.63-13.10 were associated with stunting while urban area with low SES (aOR 2.28, 95% CI 1.21-4.30 was associated with thinness. In linear regression analyses adjusted for all factors, low-income neighborhoods and older age were associated with lower height-for-age z-score while rural area with low/disadvantaged SES was associated with lower BMI-for-age z-score. Conclusions Relatively low prevalence of stunting and thinness depicted an improvement in the nutritional status of school-aged children in Pakistan. However, the inequities between the poorest and the

  13. Neural Correlates of Verbal Episodic Memory and Lexical Retrieval in Logopenic Variant Primary Progressive Aphasia

    Directory of Open Access Journals (Sweden)

    Khaing T. Win

    2017-06-01

    Full Text Available Objective: Logopenic variant primary progressive aphasia (lvPPA is commonly associated with Alzheimer's disease (AD pathology. But lvPPA patients display different cognitive and anatomical profile from the common clinical AD patients, whose verbal episodic memory is primarily affected. Reports of verbal episodic memory difficulty in lvPPA are inconsistent, and we hypothesized that their lexical retrieval impairment contributes to verbal episodic memory performance and is associated with left middle temporal gyrus atrophy.Methods: We evaluated patients with lvPPA (n = 12 displaying prominent word-finding and repetition difficulties, and a demographically-matched cohort of clinical Alzheimer's disease (AD, n = 26, and healthy seniors (n = 16. We assessed lexical retrieval with confrontation naming and verbal episodic memory with delayed free recall. Whole-brain regressions related naming and delayed free recall to gray matter atrophy. Medial temporal lobe (MTL subfields were examined using high in-plane resolution imaging.Results: lvPPA patients had naming and delayed free recall impairments, but intact recognition memory. In lvPPA, delayed free recall was related to naming; both were associated with left middle temporal gyrus atrophy but not MTL atrophy. Despite cerebrospinal fluid evidence consistent with AD pathology, examination of MTL subfields revealed no atrophy in lvPPA. While AD patients displayed impaired delayed free recall, this deficit did not correlate with naming. Regression analyses related delayed free recall deficits in clinical AD patients to MTL subfield atrophy, and naming to left middle temporal gyrus atrophy.Conclusion: Unlike amnestic AD patients, MTL subfields were not affected in lvPPA patients. Verbal episodic memory deficit observed in lvPPA was unlikely to be due to a hippocampal-mediated mechanism but appeared to be due to poor lexical retrieval. Relative sparing of MTL volume and intact recognition memory are

  14. Polaron Mass and Electron-Phonon Correlations in the Holstein Model

    Directory of Open Access Journals (Sweden)

    Marco Zoli

    2010-01-01

    Full Text Available The Holstein Molecular Crystal Model is investigated by a strong coupling perturbative method which, unlike the standard Lang-Firsov approach, accounts for retardation effects due to the spreading of the polaron size. The effective mass is calculated to the second perturbative order in any lattice dimensionality for a broad range of (antiadiabatic regimes and electron-phonon couplings. The crossover from a large to a small polaron state is found in all dimensionalities for adiabatic and intermediate adiabatic regimes. The phonon dispersion largely smoothes such crossover which is signalled by polaron mass enhancement and on-site localization of the correlation function. The notion of self-trapping together with the conditions for the existence of light polarons, mainly in two- and three-dimensions, is discussed. By the imaginary time path integral formalism I show how nonlocal electron-phonon correlations, due to dispersive phonons, renormalize downwards the e-ph coupling justifying the possibility for light and essentially small 2D Holstein polarons.

  15. Nonlocal Wigner-like correlation energy density functional: parametrization and tests on two-electron systems.

    Science.gov (United States)

    Katriel, Jacob; Bauer, Michael; Springborg, Michael; McCarthy, Shane P; Thakkar, Ajit J

    2007-07-14

    Reparametrization of Wigner's correlation energy density functional yields a very close fit to the correlation energies of the helium isoelectronic sequence. However, a quite different reparametrization is required to obtain an equally close fit to the isoelectronic sequence of Hooke's atom. In an attempt to avoid having to reparametrize the functional for different choices of the one-body potential, we propose a parametrization that depends on global characteristics of the ground-state electron density as quantified by scale-invariant combinations of expectation values of local one-body operators. This should be viewed as an alternative to the density-gradient paradigm, allowing one to introduce the nonlocal dependence of the density functional on the density in a possibly more effective way. Encouraging results are obtained for two-electron systems with one-body potentials of the form r(zeta) with zeta=-12,+12,1, which span the range between the Coulomb potential (zeta=-1) and the Hooke potential (zeta=2).

  16. Connecting primary care clinics and community pharmacies through a nationwide electronic prescribing network: A qualitative study

    Directory of Open Access Journals (Sweden)

    Marie-Pierre Gagnon

    2015-10-01

    Full Text Available Background The use of medication is at the heart of primary care, but is also the cause for major health concerns. It is therefore important to examine the prescription of medication process.Objective This study identifies the barriers and facilitators perceived by community pharmacists and primary care physicians concerning the adoption of a nationwide electronic prescribing (e-prescribing network in the province of Quebec, Canada.Methods We used purposive sampling to identify the most intensive users of the e-prescribing network. We conducted phone and in-person interviews. Interviews were transcribed, and we analysed their content with NVivo, using the clinical adoption framework (CAF for the codification of the data.Results We interviewed 33 pharmacists, 2 pharmacy technicians, 11 physicians and 3 clinic managers. Adoption of the e-prescribing network was fairly low. The respondents underlined adaptation of their work environment, openness to change and perception of benefits as facilitators to the adoption of the network. However, important barriers were perceived, including system quality issues and paper prescriptions being the only legal document in the prescribing process. Even if respondents recognised that the e-prescribing network can offer substantial benefits to the prescribing process, issues still persisted and raised barriers to the full use of such a network, especially in a context where different local information systems are connected within a nationwide e-prescribing network.Conclusion This study, based on the CAF, provides a better understanding of the factors related to the adoption of a nationwide e-prescribing network connecting primary care clinics and community pharmacies. 

  17. Identifying primary care patients at risk for future diabetes and cardiovascular disease using electronic health records

    Directory of Open Access Journals (Sweden)

    Shrader Peter

    2009-09-01

    Full Text Available Abstract Background Prevention of diabetes and coronary heart disease (CHD is possible but identification of at-risk patients for targeting interventions is a challenge in primary care. Methods We analyzed electronic health record (EHR data for 122,715 patients from 12 primary care practices. We defined patients with risk factor clustering using metabolic syndrome (MetS characteristics defined by NCEP-ATPIII criteria; if missing, we used surrogate characteristics, and validated this approach by directly measuring risk factors in a subset of 154 patients. For subjects with at least 3 of 5 MetS criteria measured at baseline (2003-2004, we defined 3 categories: No MetS (0 criteria; At-risk-for MetS (1-2 criteria; and MetS (≥ 3 criteria. We examined new diabetes and CHD incidence, and resource utilization over the subsequent 3-year period (2005-2007 using age-sex-adjusted regression models to compare outcomes by MetS category. Results After excluding patients with diabetes/CHD at baseline, 78,293 patients were eligible for analysis. EHR-defined MetS had 73% sensitivity and 91% specificity for directly measured MetS. Diabetes incidence was 1.4% in No MetS; 4.0% in At-risk-for MetS; and 11.0% in MetS (p MetS vs No MetS = 6.86 [6.06-7.76]; CHD incidence was 3.2%, 5.3%, and 6.4% respectively (p Conclusion Risk factor clustering in EHR data identifies primary care patients at increased risk for new diabetes, CHD and higher resource utilization.

  18. Galactic electrons and positrons at the Earth:new estimate of the primary and secondary fluxes

    CERN Document Server

    Delahaye, T; Lineros, R; Donato, F; Fornengo, N

    2010-01-01

    [Abridged] The so-called excess of cosmic ray (CR) positrons observed by the PAMELA satellite up to 100 GeV has opened windows for various interpretations involving standard astrophysics and/or a possible exotic contribution from dark matter annihilation or decay. The subsequent Fermi data on CR electrons plus positrons in the range 0.02-1 TeV, and HESS data above 1 TeV have provided additional information on the leptonic content of local Galactic CRs. In this paper, we wish to revisit the full predictions of the so-called "standard" CR lepton fluxes at the Earth of both secondary and primary origins, evaluate the theoretical uncertainties, and determine their level of consistency with respect to the available data. We find that the electron flux in the energy range 5-30 GeV is well reproduced from a smooth distant distribution of sources with index $\\gamma \\sim 2.3-2.4$, while local sources (supernova remnants and pulsars) dominate at higher energy. For positrons, local pulsars have important effect above 5-...

  19. Final Report on ``Theories of Strong Electron Correlations in Molecules and Solids-DE-FG02-97ER45640

    Energy Technology Data Exchange (ETDEWEB)

    Cox, Daniel L

    2013-04-15

    The PI led theoretical studies of correlated hybridization in transition metal complexes, compounds, and molecules, and of electron transport in DNA associated with nanoelectronic conformations attached to gold electrodes and in the presence of DNA repair proteins.

  20. Energy-independent total quantum transmission of electrons through nanodevices with correlated disorder

    Science.gov (United States)

    Novotny, M. A.

    2014-10-01

    In nanostructures with no appreciable scattering, electrons propagate ballistically, and hence have energy-independent total quantum transmission. For an incoming electron of energy E, the probability T (E) of transmission is obtained from the solution of the time-independent Schrödinger equation. Ballistic transport hence corresponds to T (E)=1. We show that there is a wide class of nanostructures with correlated disorder that have T (E)=1 for all propagating modes, even though they can have strong scattering. We call these nanostructures quantum dragons. An exact mathematical mapping for quantum transmission valid for a large class of atomic arrangements is presented within the single-band tight-binding model. Quantum transmission through a nanostructure is exactly mapped onto quantum transmission through a one-dimensional chain. The mapping is applied to carbon nanotubes in the armchair and zigzag configurations, Bethe lattices, conjoined Bethe lattices, Bethe lattices with hopping within each ring, and tubes formed from rectangular and orthorhombic lattices. The mapping shows that tuning tight-binding parameters to particular correlated values gives T (E)=1 for all the systems studied. A quantum dragon has the same electrical conductivity as a ballistic nanodevice, namely, in a four-terminal measurement the electrical resistance is zero, while in a two-terminal measurement for the single-channel case, the electrical conductivity is equal to the conductance quantum G0=2e2/h, where h is Planck's constant and e the electron charge. We find T (E)=1 is ubiquitous but occurs only on particular surfaces in the tight-binding parameter space.

  1. Identification of fast particle triggered modes by means of correlation electron cyclotron emission on Tore Supra

    Energy Technology Data Exchange (ETDEWEB)

    Goniche, M.; Huysmans, G.T.A.; Turco, F.; Maget, P.; Segui, J.L.; Artaud, J.F.; Giruzzi, G.; Imbeaux, F.; Lotte, P.; Mazon, D.; Molina, D. [CEA Cadarache, Assoc EURATOM DRFC, SCCP, F-13108 St Paul Les Durance (France); Udintsev, V.S. [EPFL /SB/CRPP, Assoc EURATOM Confederat Suisse, CH-1015 Lausanne (Switzerland)

    2008-07-01

    Low-frequency (5- to 20-kHz) and high-frequency (40- to 200-kHz) modes are studied during radio-frequency heating experiments on the Tore Supra tokamak by means of correlation electron cyclotron emission. High-frequency modes are detected when the plasma is heated by ion cyclotron range of frequency waves in the minority D(H) heating scheme in combination with lower hybrid current drive (LHCD) producing a flat or slightly reversed q-profile. They are identified as Alfven cascade modes. When this mode is triggered, fast ion losses ({<=} 20%) are detected from the neutron emission rate, and an additional heat load on plasma-facing components can be measured by an infrared camera when the fast ion energy is sufficiently large. Low-frequency modes are commonly triggered during LHCD experiments performed at low loop voltage. This mode can be observed with moderate lower hybrid power when the q-profile is monotonic or at higher power when the q-profile is flat in the core (r/a {<=} 0.2) or reversed. It is identified, in most cases, as an electron fishbone-like mode. These modes can be stabilized by a slight modification of the q-profile provided by an increase of lower hybrid power or by a small addition of electron cyclotron current device. (authors)

  2. Correlation between oxygen adsorption energy and electronic structure of transition metal macrocyclic complexes.

    Science.gov (United States)

    Liu, Kexi; Lei, Yinkai; Wang, Guofeng

    2013-11-28

    Oxygen adsorption energy is directly relevant to the catalytic activity of electrocatalysts for oxygen reduction reaction (ORR). In this study, we established the correlation between the O2 adsorption energy and the electronic structure of transition metal macrocyclic complexes which exhibit activity for ORR. To this end, we have predicted the molecular and electronic structures of a series of transition metal macrocyclic complexes with planar N4 chelation, as well as the molecular and electronic structures for the O2 adsorption on these macrocyclic molecules, using the density functional theory calculation method. We found that the calculated adsorption energy of O2 on the transition metal macrocyclic complexes was linearly related to the average position (relative to the lowest unoccupied molecular orbital of the macrocyclic complexes) of the non-bonding d orbitals (d(z(2)), d(xy), d(xz), and d(yz)) which belong to the central transition metal atom. Importantly, our results suggest that varying the energy level of the non-bonding d orbitals through changing the central transition metal atom and/or peripheral ligand groups could be an effective way to tuning their O2 adsorption energy for enhancing the ORR activity of transition metal macrocyclic complex catalysts.

  3. Atomic electronic states: the L-S and j-j coupling schemes and their correlation

    CERN Document Server

    Li, Wai-Kee

    2014-01-01

    In the first part of this paper, we review the assumption of the L-S coupling scheme, with which we derive the electronic states arising from a given atomic configuration. Then, with the aid of the spectral data of Group 15 elements, it becomes clear that the assumption of the L-S coupling scheme is no longer valid as we go farther and farther down the Periodic Table. In the second part, we introduce the j-j coupling scheme, which is seldom covered in standard inorganic chemistry texts, and contrast the assumptions of the two schemes. Next, we use two worked examples to demonstrate the derivation of electronic states with the j-j coupling scheme. Finally, the correlation between the states derived by L-S and j-j schemes is pictorially shown. It is believed a student, by also studying j-j coupling schemes (by no means a difficult task) along with the L-S scheme, will gain a better understanding of the concept of atomic electronic states.

  4. Imaging transient blood vessel fusion events in zebrafish by correlative volume electron microscopy.

    Directory of Open Access Journals (Sweden)

    Hannah E J Armer

    Full Text Available The study of biological processes has become increasingly reliant on obtaining high-resolution spatial and temporal data through imaging techniques. As researchers demand molecular resolution of cellular events in the context of whole organisms, correlation of non-invasive live-organism imaging with electron microscopy in complex three-dimensional samples becomes critical. The developing blood vessels of vertebrates form a highly complex network which cannot be imaged at high resolution using traditional methods. Here we show that the point of fusion between growing blood vessels of transgenic zebrafish, identified in live confocal microscopy, can subsequently be traced through the structure of the organism using Focused Ion Beam/Scanning Electron Microscopy (FIB/SEM and Serial Block Face/Scanning Electron Microscopy (SBF/SEM. The resulting data give unprecedented microanatomical detail of the zebrafish and, for the first time, allow visualization of the ultrastructure of a time-limited biological event within the context of a whole organism.

  5. A genetically encoded tag for correlated light and electron microscopy of intact cells, tissues, and organisms.

    Directory of Open Access Journals (Sweden)

    Xiaokun Shu

    2011-04-01

    Full Text Available Electron microscopy (EM achieves the highest spatial resolution in protein localization, but specific protein EM labeling has lacked generally applicable genetically encoded tags for in situ visualization in cells and tissues. Here we introduce "miniSOG" (for mini Singlet Oxygen Generator, a fluorescent flavoprotein engineered from Arabidopsis phototropin 2. MiniSOG contains 106 amino acids, less than half the size of Green Fluorescent Protein. Illumination of miniSOG generates sufficient singlet oxygen to locally catalyze the polymerization of diaminobenzidine into an osmiophilic reaction product resolvable by EM. MiniSOG fusions to many well-characterized proteins localize correctly in mammalian cells, intact nematodes, and rodents, enabling correlated fluorescence and EM from large volumes of tissue after strong aldehyde fixation, without the need for exogenous ligands, probes, or destructive permeabilizing detergents. MiniSOG permits high quality ultrastructural preservation and 3-dimensional protein localization via electron tomography or serial section block face scanning electron microscopy. EM shows that miniSOG-tagged SynCAM1 is presynaptic in cultured cortical neurons, whereas miniSOG-tagged SynCAM2 is postsynaptic in culture and in intact mice. Thus SynCAM1 and SynCAM2 could be heterophilic partners. MiniSOG may do for EM what Green Fluorescent Protein did for fluorescence microscopy.

  6. Spin-liquid polymorphism in a correlated electron system on the threshold of superconductivity.

    Science.gov (United States)

    Zaliznyak, Igor; Savici, Andrei T; Lumsden, Mark; Tsvelik, Alexei; Hu, Rongwei; Petrovic, Cedomir

    2015-08-18

    We report neutron scattering measurements which reveal spin-liquid polymorphism in an "11" iron chalcogenide superconductor. It occurs when a poorly metallic magnetic state of FeTe is tuned toward superconductivity by substitution of a small amount of tellurium with isoelectronic sulfur. We observe a liquid-like magnetic response, which is described by the coexistence of two disordered magnetic phases with different local structures whose relative abundance depends on temperature. One is the ferromagnetic (FM) plaquette phase observed in undoped, nonsuperconducting FeTe, which preserves the C4 symmetry of the underlying square lattice and is favored at high temperatures, whereas the other is the antiferromagnetic plaquette phase with broken C4 symmetry, which emerges with doping and is predominant at low temperatures. These findings suggest the coexistence of and competition between two distinct liquid states, and a liquid-liquid phase transformation between these states, in the electronic spin system of FeTe(1-x)(S,Se)(x). We have thus discovered the remarkable physics of competing spin-liquid polymorphs in a correlated electron system approaching superconductivity. Our results facilitate an understanding of large swaths of recent experimental data in unconventional superconductors. In particular, the phase with lower C2 local symmetry, whose emergence precedes superconductivity, naturally accounts for a propensity for forming electronic nematic states which have been observed experimentally, in cuprate and iron-based superconductors alike.

  7. Impact of the implementation of electronic guidelines for cardiovascular prevention in primary care: study protocol

    Directory of Open Access Journals (Sweden)

    Eva Comin

    2013-03-01

    Full Text Available Background The electronic medical records software of the Catalan Institute of Health has recently incorporated an electronic version of clinical practice guidelines (e-CPGs. This study aims to assess the impact of the implementation of e-CPGs on the diagnosis, treatment, control and management of hypercholesterolaemia, diabetes mellitus type 2 and hypertension.Methods Eligible study participants are those aged 35–74 years assigned to family practitioners (FPs of the Catalan Institute of Health. Routinely collected data from electronic primary care registries covering 80% of the Catalan population will be analysed using two approaches: (1 a cross-sectional study to describe the characteristics of the sample before e-CPG implementation; (2 a controlled before-and-after study with 1-year follow-up to ascertain the effect of e-CPG implementation. Patients of FPs who regularly use the e-CPGs will constitute the intervention group; the control group will comprise patients assigned to FPs not regularly using the e-CPG. The outcomes are: (1 suspected and confirmed diagnoses, (2 control of clinical variables, (3 requests for tests and (4 proportions of patients with adequate drug prescriptions.Results This protocol should represent a reproducible process to assess the impact of the implementation of e-CPGs. We anticipate reporting results in late 2013.Conclusion This project will assess the effectiveness of e-CPGs to improve clinical decisions and healthcare procedures in the three disorders analysed. The results will shed light on the use of evidence-based medicine to improve clinical practice of FPs.

  8. Spin-resolved correlations in the warm-dense homogeneous electron gas

    Science.gov (United States)

    Arora, Priya; Kumar, Krishan; Moudgil, R. K.

    2017-04-01

    We have studied spin-resolved correlations in the warm-dense homogeneous electron gas by determining the linear density and spin-density response functions, within the dynamical self-consistent mean-field theory of Singwi et al. The calculated spin-resolved pair-correlation function gσσ'(r) is compared with the recent restricted path-integral Monte Carlo (RPIMC) simulations due to Brown et al. [Phys. Rev. Lett. 110, 146405 (2013)], while interaction energy Eint and exchange-correlation free energy Fxc with the RPIMC and very recent ab initio quantum Monte Carlo (QMC) simulations by Dornheim et al. [Phys. Rev. Lett. 117, 156403 (2016)]. g↑↓(r) is found to be in good agreement with the RPIMC data, while a mismatch is seen in g↑↑(r) at small r where it becomes somewhat negative. As an interesting result, it is deduced that a non-monotonic T-dependence of g(0) is driven primarily by g↑↓(0). Our results of Eint and Fxc exhibit an excellent agreement with the QMC study due to Dornheim et al., which deals with the finite-size correction quite accurately. We observe, however, a visible deviation of Eint from the RPIMC data for high densities ( 8% at rs = 1). Further, we have extended our study to the fully spin-polarized phase. Again, with the exception of high density region, we find a good agreement of Eint with the RPIMC data. This points to the need of settling the problem of finite-size correction in the spin-polarized phase also. Interestingly, we also find that the thermal effects tend to oppose spatial localization as well as spin polarization of electrons. Supplementary material in the form of one zip file available from the Journal web page at http://https://doi.org/10.1140/epjb/e2017-70532-y

  9. Electronic cigarettes and thirdhand tobacco smoke: two emerging health care challenges for the primary care provider

    Directory of Open Access Journals (Sweden)

    Nidhi Mehrotra

    2011-02-01

    Full Text Available Ware G Kuschner, Sunayana Reddy, Nidhi Mehrotra, Harman S PaintalDivision of Pulmonary and Critical Care Medicine, Stanford University School of Medicine, Palo Alto, CA, USAAbstract: Primary care providers should be aware of two new developments in nicotine addiction and smoking cessation: 1 the emergence of a novel nicotine delivery system known as the electronic (e- cigarette; and 2 new reports of residual environmental nicotine and other biopersistent toxicants found in cigarette smoke, recently described as “thirdhand smoke”. The purpose of this article is to provide a clinician-friendly introduction to these two emerging issues so that clinicians are well prepared to counsel smokers about newly recognized health concerns relevant to tobacco use. E-cigarettes are battery powered devices that convert nicotine into a vapor that can be inhaled. The World Health Organization has termed these devices electronic nicotine delivery systems (ENDS. The vapors from ENDS are complex mixtures of chemicals, not pure nicotine. It is unknown whether inhalation of the complex mixture of chemicals found in ENDS vapors is safe. There is no evidence that e-cigarettes are effective treatment for nicotine addiction. ENDS are not approved as smoking cessation devices. Primary care givers should anticipate being questioned by patients about the advisability of using e-cigarettes as a smoking cessation device. The term thirdhand smoke first appeared in the medical literature in 2009 when investigators introduced the term to describe residual tobacco smoke contamination that remains after the cigarette is extinguished. Thirdhand smoke is a hazardous exposure resulting from cigarette smoke residue that accumulates in cars, homes, and other indoor spaces. Tobacco-derived toxicants can react to form potent cancer causing compounds. Exposure to thirdhand smoke can occur through the skin, by breathing, and by ingestion long after smoke has cleared from a room

  10. Improving detection of familial hypercholesterolaemia in primary care using electronic audit and nurse-led clinics.

    Science.gov (United States)

    Green, Peter; Neely, Dermot; Humphries, Steve E

    2016-06-01

    In the UK fewer than 15% of familial hypercholesterolemia (FH) cases are diagnosed, representing a major gap in coronary heart disease prevention. We wished to support primary care doctors within the Medway Clinical Commissioning Group (CCG) to implement NICE guidance (CG71) and consider the possibility of FH in adults who have raised total cholesterol concentrations, thereby improving the detection of people with FH. Utilizing clinical decision support software (Audit+) we developed an FH Audit Tool and implemented a systematic audit of electronic medical records within GP practices, first identifying all patients diagnosed with FH or possible FH and next electronically flagging patients with a recorded total cholesterol of >7.5 mmol L(-1) or LDL-C > 4.9 mmol L(-1) (in adults), for further assessment. After a 2-year period, a nurse-led clinic was introduced to screen more intensely for new FH index cases. We evaluated if these interventions increased the prevalence of FH closer to the expected prevalence from epidemiological studies. The baseline prevalence of FH within Medway CCG was 0.13% (1 in 750 persons). After 2 years, the recorded prevalence of diagnosed FH increased by 0.09% to 0.22% (1 in 450 persons). The nurse advisor programme ran for 9 months (October 2013-July 2014) and during this time, the recorded prevalence of patients diagnosed with FH increased to 0.28% (1 in 357 persons) and the prevalence of patients 'at risk and unscreened' reduced from 0.58% to 0.14%. Our study shows that two simple interventions increased the detection of FH. This systematic yet simple electronic case-finding programme with nurse-led review allowed the identification of new index cases, more than doubling the recorded prevalence of detected disease to 1 in 357 (0.28%). This study shows that primary care has an important role in identifying patients with this condition. © 2015 The Authors. Journal of Evaluation in Clinical Practice published by John Wiley

  11. Improving detection of familial hypercholesterolaemia in primary care using electronic audit and nurse‐led clinics

    Science.gov (United States)

    Neely, Dermot; Humphries, Steve E.; Saunders, Tanya; Gray, Val; Gordon, Louise; Payne, Jules; Carter, Slade; Neuwirth, Clare; Rees, Alan; Gallagher, Hazel

    2015-01-01

    Abstract Rationale, aims and objectives In the UK fewer than 15% of familial hypercholesterolemia (FH) cases are diagnosed, representing a major gap in coronary heart disease prevention. We wished to support primary care doctors within the Medway Clinical Commissioning Group (CCG) to implement NICE guidance (CG71) and consider the possibility of FH in adults who have raised total cholesterol concentrations, thereby improving the detection of people with FH. Methods Utilizing clinical decision support software (Audit+) we developed an FH Audit Tool and implemented a systematic audit of electronic medical records within GP practices, first identifying all patients diagnosed with FH or possible FH and next electronically flagging patients with a recorded total cholesterol of >7.5 mmol L−1 or LDL‐C > 4.9 mmol L−1 (in adults), for further assessment. After a 2‐year period, a nurse‐led clinic was introduced to screen more intensely for new FH index cases. We evaluated if these interventions increased the prevalence of FH closer to the expected prevalence from epidemiological studies. Results The baseline prevalence of FH within Medway CCG was 0.13% (1 in 750 persons). After 2 years, the recorded prevalence of diagnosed FH increased by 0.09% to 0.22% (1 in 450 persons). The nurse advisor programme ran for 9 months (October 2013–July 2014) and during this time, the recorded prevalence of patients diagnosed with FH increased to 0.28% (1 in 357 persons) and the prevalence of patients ‘at risk and unscreened’ reduced from 0.58% to 0.14%. Conclusions Our study shows that two simple interventions increased the detection of FH. This systematic yet simple electronic case‐finding programme with nurse‐led review allowed the identification of new index cases, more than doubling the recorded prevalence of detected disease to 1 in 357 (0.28%). This study shows that primary care has an important role in identifying patients with this condition. PMID

  12. The effects of gap parameter and spin polarization on electronic Hartree and correlation energies of doped graphene nanoribbon

    Science.gov (United States)

    Rezania, Hamed; Abdi, Ameneh

    2017-04-01

    We study the behaviors of both Hartree and correlation energies of undoped gapped armchair graphene nanoribbon using random phase approximation in the context of Hubbard model Hamiltonian. Specially, the effects of spin polarization and gap parameter on electron density dependence of Hartree and correlation energies of armchair graphene nanoribbon has been addressed. Our results show the variation of gap parameter leads to considerable effect on correlation and Hartree energy behavior of spin unpolarized gapped graphene in the middle electron density region. However local Hubbard interaction parameter affects the behaviors of Hartree and correlation energy on the whole range of electron density in zero magnetization case. We also show that a considerable reduction has been observed for density dependence of Hartree and correlation energies of spin polarized gapped graphene nanoribbon.

  13. Towards an ab-initio treatment of nonlocal electronic correlations with dynamical vertex approximation

    Science.gov (United States)

    Galler, Anna; Gunacker, Patrik; Tomczak, Jan; Thunström, Patrik; Held, Karsten

    Recently, approaches such as the dynamical vertex approximation (D ΓA) or the dual-fermion method have been developed. These diagrammatic approaches are going beyond dynamical mean field theory (DMFT) by including nonlocal electronic correlations on all length scales as well as the local DMFT correlations. Here we present our efforts to extend the D ΓA methodology to ab-initio materials calculations (ab-initio D ΓA). Our approach is a unifying framework which includes both GW and DMFT-type of diagrams, but also important nonlocal correlations beyond, e.g. nonlocal spin fluctuations. In our multi-band implementation we are using a worm sampling technique within continuous-time quantum Monte Carlo in the hybridization expansion to obtain the DMFT vertex, from which we construct the reducible vertex function using the two particle-hole ladders. As a first application we show results for transition metal oxides. Support by the ERC project AbinitioDGA (306447) is acknowledged.

  14. Signatures of spatially correlated noise and non-secular effects in two-dimensional electronic spectroscopy.

    Science.gov (United States)

    Lim, James; Ing, David J; Rosskopf, Joachim; Jeske, Jan; Cole, Jared H; Huelga, Susana F; Plenio, Martin B

    2017-01-14

    We investigate how correlated fluctuations affect oscillatory features in rephasing and non-rephasing two-dimensional (2D) electronic spectra of a model dimer system. Based on a beating map analysis, we show that non-secular environmental couplings induced by uncorrelated fluctuations lead to oscillations centered at both cross- and diagonal-peaks in rephasing spectra as well as in non-rephasing spectra. Using an analytical approach, we provide a quantitative description of the non-secular effects in terms of the Feynman diagrams and show that the environment-induced mixing of different inter-excitonic coherences leads to oscillations in the rephasing diagonal-peaks and non-rephasing cross-peaks. We demonstrate that as correlations in the noise increase, the lifetime of oscillatory 2D signals is enhanced at rephasing cross-peaks and non-rephasing diagonal-peaks, while the other non-secular oscillatory signals are suppressed. We discuss that the asymmetry of 2D lineshapes in the beating map provides information on the degree of correlations in environmental fluctuations. Finally we investigate how the oscillatory features in 2D spectra are affected by inhomogeneous broadening.

  15. Multi-resolution correlative focused ion beam scanning electron microscopy: applications to cell biology.

    Science.gov (United States)

    Narayan, Kedar; Danielson, Cindy M; Lagarec, Ken; Lowekamp, Bradley C; Coffman, Phil; Laquerre, Alexandre; Phaneuf, Michael W; Hope, Thomas J; Subramaniam, Sriram

    2014-03-01

    Efficient correlative imaging of small targets within large fields is a central problem in cell biology. Here, we demonstrate a series of technical advances in focused ion beam scanning electron microscopy (FIB-SEM) to address this issue. We report increases in the speed, robustness and automation of the process, and achieve consistent z slice thickness of ∼3 nm. We introduce "keyframe imaging" as a new approach to simultaneously image large fields of view and obtain high-resolution 3D images of targeted sub-volumes. We demonstrate application of these advances to image post-fusion cytoplasmic intermediates of the HIV core. Using fluorescently labeled cell membranes, proteins and HIV cores, we first produce a "target map" of an HIV infected cell by fluorescence microscopy. We then generate a correlated 3D EM volume of the entire cell as well as high-resolution 3D images of individual HIV cores, achieving correlative imaging across a volume scale of 10(9) in a single automated experimental run.

  16. Signatures of spatially correlated noise and non-secular effects in two-dimensional electronic spectroscopy

    Science.gov (United States)

    Lim, James; Ing, David J.; Rosskopf, Joachim; Jeske, Jan; Cole, Jared H.; Huelga, Susana F.; Plenio, Martin B.

    2017-01-01

    We investigate how correlated fluctuations affect oscillatory features in rephasing and non-rephasing two-dimensional (2D) electronic spectra of a model dimer system. Based on a beating map analysis, we show that non-secular environmental couplings induced by uncorrelated fluctuations lead to oscillations centered at both cross- and diagonal-peaks in rephasing spectra as well as in non-rephasing spectra. Using an analytical approach, we provide a quantitative description of the non-secular effects in terms of the Feynman diagrams and show that the environment-induced mixing of different inter-excitonic coherences leads to oscillations in the rephasing diagonal-peaks and non-rephasing cross-peaks. We demonstrate that as correlations in the noise increase, the lifetime of oscillatory 2D signals is enhanced at rephasing cross-peaks and non-rephasing diagonal-peaks, while the other non-secular oscillatory signals are suppressed. We discuss that the asymmetry of 2D lineshapes in the beating map provides information on the degree of correlations in environmental fluctuations. Finally we investigate how the oscillatory features in 2D spectra are affected by inhomogeneous broadening.

  17. Sleep disorders in children with cerebral palsy and its correlation with sleep disturbance in primary caregivers and other associated factors

    Directory of Open Access Journals (Sweden)

    Dheeraj Adiga

    2014-01-01

    Full Text Available Aims: To observe prevalence of sleep disturbance (SD in cerebral palsy (CP children in a specific age-group and its correlation with SD in primary caregivers and other associated factors. Materials and Methods: This was a prospective cross-sectional study. SD assessed using Sleep Disturbance Scale for Children (SDSC in CP children and Pittsburgh Sleep Quality Index (PSQI in caregivers. Fifty cases of clinically diagnosed CP [27 females, mean age: 107.9 ΁ 29.5 months (range: 78-180 months] fulfilling criteria were included. Results: Eighteen (36% children had pathological sleep total score (TS and Disorders of Initiating and Maintaining Sleep (DIMS was the commonest SD (n = 25, 50%. All primary caregivers were mothers. Twenty-five (50% mothers had SD on PSQI scale. DIMS, Disorders of Excessive Somnolence (DES, and TS had significant correlation with PSQI (P < 0.05. Disorders of Arousal (DA and TS had significant correlation with seizures (P < 0.05 in CP children. Bed-sharing had significant correlation with SD in caregivers (P < 0.001 but not with CP children. No significant correlation was observed between SD in CP and gross motor function (Gross Motor Function Classification System, use of orthoses, and dental caries. Interpretation: Children with CP have underreported significant SD, which negatively impacts caregiver′s sleep also. Seizure disorders and medications contribute significantly to SD.

  18. Correlative scanning electron and confocal microscopy imaging of labeled cells coated by indium-tin-oxide

    KAUST Repository

    Rodighiero, Simona

    2015-03-22

    Confocal microscopy imaging of cells allows to visualize the presence of specific antigens by using fluorescent tags or fluorescent proteins, with resolution of few hundreds of nanometers, providing their localization in a large field-of-view and the understanding of their cellular function. Conversely, in scanning electron microscopy (SEM), the surface morphology of cells is imaged down to nanometer scale using secondary electrons. Combining both imaging techniques have brought to the correlative light and electron microscopy, contributing to investigate the existing relationships between biological surface structures and functions. Furthermore, in SEM, backscattered electrons (BSE) can image local compositional differences, like those due to nanosized gold particles labeling cellular surface antigens. To perform SEM imaging of cells, they could be grown on conducting substrates, but obtaining images of limited quality. Alternatively, they could be rendered electrically conductive, coating them with a thin metal layer. However, when BSE are collected to detect gold-labeled surface antigens, heavy metals cannot be used as coating material, as they would mask the BSE signal produced by the markers. Cell surface could be then coated with a thin layer of chromium, but this results in a loss of conductivity due to the fast chromium oxidation, if the samples come in contact with air. In order to overcome these major limitations, a thin layer of indium-tin-oxide was deposited by ion-sputtering on gold-decorated HeLa cells and neurons. Indium-tin-oxide was able to provide stable electrical conductivity and preservation of the BSE signal coming from the gold-conjugated markers. © 2015 Wiley Periodicals, Inc.

  19. Correlative scanning electron and confocal microscopy imaging of labeled cells coated by indium-tin-oxide.

    Science.gov (United States)

    Rodighiero, Simona; Torre, Bruno; Sogne, Elisa; Ruffilli, Roberta; Cagnoli, Cinzia; Francolini, Maura; Di Fabrizio, Enzo; Falqui, Andrea

    2015-06-01

    Confocal microscopy imaging of cells allows to visualize the presence of specific antigens by using fluorescent tags or fluorescent proteins, with resolution of few hundreds of nanometers, providing their localization in a large field-of-view and the understanding of their cellular function. Conversely, in scanning electron microscopy (SEM), the surface morphology of cells is imaged down to nanometer scale using secondary electrons. Combining both imaging techniques have brought to the correlative light and electron microscopy, contributing to investigate the existing relationships between biological surface structures and functions. Furthermore, in SEM, backscattered electrons (BSE) can image local compositional differences, like those due to nanosized gold particles labeling cellular surface antigens. To perform SEM imaging of cells, they could be grown on conducting substrates, but obtaining images of limited quality. Alternatively, they could be rendered electrically conductive, coating them with a thin metal layer. However, when BSE are collected to detect gold-labeled surface antigens, heavy metals cannot be used as coating material, as they would mask the BSE signal produced by the markers. Cell surface could be then coated with a thin layer of chromium, but this results in a loss of conductivity due to the fast chromium oxidation, if the samples come in contact with air. In order to overcome these major limitations, a thin layer of indium-tin-oxide was deposited by ion-sputtering on gold-decorated HeLa cells and neurons. Indium-tin-oxide was able to provide stable electrical conductivity and preservation of the BSE signal coming from the gold-conjugated markers.

  20. Precise all-electron dynamical response functions: Application to COHSEX and the RPA correlation energy

    Science.gov (United States)

    Betzinger, Markus; Friedrich, Christoph; Görling, Andreas; Blügel, Stefan

    2015-12-01

    We present a methodology to calculate frequency and momentum dependent all-electron response functions determined within Kohn-Sham density functional theory. It overcomes the main obstacle in calculating response functions in practice, which is the slow convergence with respect to the number of unoccupied states and the basis-set size. In this approach, the usual sum-over-states expression of perturbation theory is complemented by the response of the orbital basis functions, explicitly constructed by radial integrations of frequency-dependent Sternheimer equations. To an essential extent an infinite number of unoccupied states are included in this way. Furthermore, the response of the core electrons is treated virtually exactly, which is out of reach otherwise. The method is an extension of the recently introduced incomplete-basis-set correction (IBC) [Betzinger et al., Phys. Rev. B 85, 245124 (2012), 10.1103/PhysRevB.85.245124; Phys. Rev. B 88, 075130 (2013), 10.1103/PhysRevB.88.075130] to the frequency and momentum domain. We have implemented the generalized IBC within the all-electron full-potential linearized augmented-plane-wave method and demonstrate for rocksalt BaO the improved convergence of the dynamical Kohn-Sham polarizability. We apply this technique to compute (a) quasiparticle energies employing the COHSEX approximation for the self-energy of many-body perturbation theory and (b) all-electron RPA correlation energies. It is shown that the favorable convergence of the polarizability is passed over to the COHSEX and RPA calculation.

  1. Temporal features, lateral distributions and correlations of air shower components and their relationship to primary mass composition and other phenomena

    Science.gov (United States)

    Grieder, P. K. F.

    Groups of proton- and primary iron-initiated showers, in the energy range from 100,000 to 10,000,000 GeV total energy, are simulated for different nucleon-antinucleon production cross-sections. In the first account of work on this topic that is based on 3000-m level data, arrival time distributions of a variety of shower components are analyzed along with other properties in an attempt to find primary mass-sensitive observables. It is found that arrival time alone is not an adequate signature for the identification of either the mass or mass group of the primary which is initiating a shower. This is the case even in correlation with other observables.

  2. Correlation between Soil-Transmitted Helminths Infection and Serum Iron Level among Primary School Children in Medan.

    Science.gov (United States)

    Arrasyid, Nurfida K; Sinambela, Monica Nadya; Tala, Zaimah Z; Darlan, Dewi Masyithah; Warli, Syah Mirsya

    2017-04-15

    The latest estimates indicate that more than 2 billion people worldwide are infected by Soil-Transmitted Helminths (STH). The burden of STH infection is mainly attributed to the chronic effect on health and quality of life of those infected. It is also contributed to micronutrient deficiencies such as iron-deficiency anaemia. The prevalence of worm infection in Public Primary School students in Medan was quite high (40.3%), and 33.3% was anaemic in the latest study. To determine the correlation between STH infection with serum iron (SI) level on primary school children, as well as to determine the prevalence of SI level and worm infection, and the type of worm that infects the most of them. This study was conducted in the cross-sectional method. Consecutive sampling technique was used and a total of 132 students age 8-12 years old were included. The study took places in Public Primary School 060925 Amplas, Medan and 101747 Hamparan Perak, Deli Serdang throughout May-October 2016. Fisher Exact test was used to analyse the correlation between STH infection and SI level. The prevalence of STH infection was 7.6%, and low SI was 11.4%. There was no significant correlation between STH infection and SI level (P = 0.317). The prevalence of low SI level was not significantly dependent on STH infection (RP = 1.877, 95% CI = 0.481-7.181).

  3. Correlation of primary tumor size and axillary nodal status with tumor suppressor gene p53 in breast carcinoma

    Directory of Open Access Journals (Sweden)

    Topić Brano

    2002-01-01

    Full Text Available Correlation of standard path morphological prognostic parameters, primary tumor size and axillary nodal status with new prognostic factor in breast carcinoma: tumor suppressor gene p53 was analyzed. The studied sample included 65 women who underwent surgery for breast carcinoma at the Surgical Clinic of Clinical Center Banja Luka, from January 1st 1997 till January 1st 1999. Statistical data analysis was performed and correlation of prognostic factors was determined. The majority of authors in this field agree that the primary tumor size and axillary nodal status are the two most important prognostic factors. These factors are the best predictors of prognosis and survival of women who had the tumor and were operated on. Tumor markers were immunohistochemically determined in the last ten years and, according to the majority of authors, are still considered the additional or relative prognostic factors in breast carcinoma. Their prognostic value and significance increase almost daily. Most frequently determined tumor markers are bcl-2, pS2, Ki-67 and p53. There was a positive, directly proportional relationship between primary tumor size and tumor suppressor gene p53, but there was no positive correlation between the axillary nodal status and tumor suppressor gene p53. Significance of determination of new tumor markers as the prognostic factors was emphasized. These markers represent a powerful tool in the early detection and prevention of breast carcinoma.

  4. Electron-correlation effects on the static longitudinal polarizability of polymeric chains. II. Bond-length-alternation effects

    Science.gov (United States)

    Champagne, Benoît; Mosley, David H.; Vračko, Marjan; André, Jean-Marie

    1995-08-01

    Ab initio calculations of the static longitudinal polarizability of different molecular hydrogen model chains have been carried out at different levels of approximation to investigate the effects of including electron correlation as well as the variation of these effects as a function of the bond-length alternation of the systems. First, the coupled and uncoupled Hartree-Fock schemes have been employed. To assess the electron-correlation effects, the size-consistent Mo/ller-Plesset treatments limited to second (MP2), third (MP3), and fourth (MP4) order in electron-electron interactions, as well as the coupled-cluster techniques including all double substitutions (CCD), all single and double substitutions (CCSD), and all single and double substitutions with a perturbational estimate of the connected triple excitations [CCSD(T)] have been used. Within the MP4 treatment, a decomposition of the electron-correlation corrections according to the different classes of substitutions and different order highlights the relatively greater importance of the double substitutions at second and third orders. The main findings are that (i) the coupled Hartree-Fock (CHF) technique overestimates the asymptotic static longitudinal polarizability per unit cell for the three types of H2 chains under investigation; (ii) larger basis sets have to be employed when including electron correlation effects, otherwise, the correction is overestimated; (iii) these basis-set effects on the electron-correlation correction are enhanced in the case of the less alternating chains; (iv) using a sufficiently large atomic basis set, at the Mo/ller-Plesset or CCSD(T) levels, the more conjugated the chains, the less the relative magnitude of the electron-correlation correction to the CHF value, whereas using the CCD and CCSD techniques, these relative electron-correlation corrections slightly increase in the case of the less alternating molecular hydrogen chains; and (v) the more conjugated the systems

  5. Electronic properties and momentum densities of tin chalcogenides: Validation of PBEsol exchange-correlation potential

    Energy Technology Data Exchange (ETDEWEB)

    Ahuja, B.L., E-mail: blahuja@yahoo.ik [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Raykar, Veera; Joshi, Ritu [Department of Physics, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Tiwari, Shailja [Department of Physics, Govt. Women Engineering College, Ajmer 305001, Rajasthan (India); Talreja, Sonal [Department of Computer Science, M.L. Sukhadia University, Udaipur 313001 (India); Choudhary, Gopal [Department of Physics, Techno India NJR Institute of Technology, Udaipur 313001, Rajasthan (India)

    2015-05-15

    We report Compton profiles of SnS and SnTe at a momentum resolution of 0.34 a.u. using a 20 Ci {sup 137}Cs Compton spectrometer. To compare our experimental data, we have also computed the theoretical Compton profiles using density functional theory within linear combination of atomic orbitals (LCAO) method. To interpret the relative nature of bonding in these compounds, we have scaled the experimental and theoretical Compton profiles on equal-valence-electron-density (EVED). On the basis of EVED profiles, it is seen that SnTe shows more covalent character than SnS. To rectify the substantial disagreement between experimental and theoretical band gaps, we have also presented the energy bands and density of states of both the compounds using full-potential linearized augmented plane wave method (FP-LAPW) including spin–orbit interaction within the PBEsol exchange-correlation potential.

  6. NATO Advanced Research Workshop on Electron Correlation in New Materials and Nanosystems

    CERN Document Server

    Scharnberg, Kurt

    2007-01-01

    The articles collected in this book cover a wide range of materials with extraordinary superconducting and magnetic properties. For many of the materials studied, strong electronic correlations provide a link between these two phenomena which were long thought to be highly antagonistic. Both the progress in our understanding of fundamental physical processes and the advances made towards the development of devices are reported here. The materials studied come in a variety of forms and shapes from bulk to epitaxial films, nano- and heterostructures down to those involving single molecules and double quantum dots. In some cases the structuring serves the study of bulk properties. More often it is the change of these properties with nanostructuring and the properties of different materials in close proximity with each other that are of key interest because of possible application of these materials or heterostructures to quantum computing and spintronics.

  7. First-Principles Correlated Electron Calculations of Photoabsorption in Small Sodium Clusters

    CERN Document Server

    Priya, Pradip Kumar; Shukla, Alok

    2016-01-01

    We present correlated electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Na$_{n}$, n=2-6), as well as closed-shell cation clusters (Na$_{n}$$^{+}$, n=3, 5). We have employed the configuration interaction (CI) methodology at the full CI (FCI) and quadruple CI (QCI) levels to compute the ground, and the low-lying excited states of the clusters. For most clusters, besides the minimum energy structures, we also consider their energetically close isomers. The photoabsorption spectra were computed under the electric-dipole approximation, employing the dipole-matrix elements connecting the ground state with the excited states of each isomer. Our calculations were tested rigorously for convergence with respect to the basis set, as well as with respect to the size of the active orbital space employed in the CI calculations. Excellent quantitative agreement is observed between our results, and experiments, where available.

  8. Strongly correlated electron systems: Photoemission and the single-impurity model

    Energy Technology Data Exchange (ETDEWEB)

    Arko, A.J.; Joyce, J.J.; Andrews, A.B.; Thompson, J.D.; Smith, J.L.; Mandrus, D.; Hundley, M.F.; Cornelius, A.L. [Los Alamos National Laboratories, Los Alamos, New Mexico 87545 (United States); Moshopoulou, E.; Fisk, Z. [NHMFL, Florida State University, Tallahassee, Florida 32306-4005 (United States); Canfield, P.C. [Iowa State University/Ames Laboratory, Ames, Iowa 50011 (United States); Menovsky, A. [Natuurkundig Laboratorium, University of Amsterdam, Amsterdam (The Netherlands)

    1997-09-01

    We present high-resolution, angle-resolved photoemission spectra for Ce-based and U-based strongly correlated electron systems. The experimental results are irreconcilable with the long-accepted single-impurity model, which predicts a narrow singlet state, in close proximity to the Fermi energy, whose linewidth and binding energy are a constant determined by a characteristic temperature T{sub K} for the material. We report that both 4f and 5f photoemission features disperse with crystal momentum at temperatures both above and below T{sub K}; these are characteristics consistent with narrow bands but not with the single-impurity model. Inclusion of the lattice must be considered at all temperatures. Variants of the periodic Anderson model are consistent with this approach. {copyright} {ital 1997} {ital The American Physical Society}

  9. Improved angular resolution in electron backscatter diffraction analysis by use of image correlation techniques

    Institute of Scientific and Technical Information of China (English)

    CUI HY; Andrew GODFREY; WANG W

    2008-01-01

    In this paper we describe a method for improving the angular resolution of the electron backscatter diffraction(EBSD)technique based on a correlative matching of EBSD patterns.Standard image interpolation methods are used to detect shifts between selected regions of the EBSD patterns to an accuracy of one tenth of a pixel.Simulated data sets are used to show that such accuracy,combined with a small angle approximation in calculation of the rotation angle,allows determination of the misorientation between patterns to an accuracy of 0.01 degrees.The method is tested on samples of both single crystal aluminum and recrystallized nickel.The results demonstrate the accuracy and stability of the new method compared to the conventional method.

  10. Inductive crystal field control in layered metal oxides with correlated electrons

    Energy Technology Data Exchange (ETDEWEB)

    Balachandran, P. V.; Cammarata, A.; Rondinelli, J. M., E-mail: jrondinelli@nortwestern.edu [Department of Materials Science and Engineering, Drexel University, Philadelphia, Pennsylvania 19104 (United States); Nelson-Cheeseman, B. B. [School of Engineering, University of St. Thomas, St. Paul, Minnesota 55105 (United States); Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Bhattacharya, A. [Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Center for Nanoscale Materials, Argonne National Laboratory, Argonne, Illinois 60439 (United States)

    2014-07-01

    We show that the NiO{sub 6} crystal field energies can be tailored indirectly via heterovalent A cation ordering in layered (La,A)NiO{sub 4} Ruddlesden–Popper (RP) oxides, where A = Sr, Ca, or Ba, using density functional calculations. We leverage as a driving force the electrostatic interactions between charged [LaO]{sup 1+} and neutral [AO]{sup 0} planes to inductively tune the Ni–O bond distortions, without intentional doping or epitaxial strain, altering the correlated d-orbital energies. We use this strategy to design cation ordered LaCaNiO{sub 4} and LaBaNiO{sub 4} with distortions favoring enhanced Ni e{sub g} orbital polarization, and find local electronic structure signatures analogous to those in RP La-cuprates, i.e., parent phases of the high-temperature superconducting oxides.

  11. Scaled Opposite Spin Second Order Moller-Plesset Correlation Energy: An Economical Electronic Structure Method

    Energy Technology Data Exchange (ETDEWEB)

    Jung, Yousung; Lochan, Rohini C.; Dutoi, Anthony D.; Head-Gordon, Martin

    2004-08-02

    A simplified approach to treating the electron correlation energy is suggested in which only the alpha-beta component of the second order Moller-Plesset energy is evaluated, and then scaled by an empirical factor which is suggested to be 1.3. This scaled opposite spin second order energy (SOS-MP2) yields results for relative energies and derivative properties that are statistically improved over the conventional MP2 method. Furthermore, the SOS-MP2 energy can be evaluated without the 5th order computational steps associated with MP2 theory, even without exploiting any spatial locality. A 4th order algorithm is given for evaluating the opposite spin MP2 energy using auxiliary basis expansions, and a Laplace approach, and timing comparisons are given.

  12. Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods.

    Science.gov (United States)

    Bultinck, Patrick; Van Neck, Dimitri; Acke, Guillaume; Ayers, Paul W

    2012-02-21

    The Fukui function is considered as the diagonal element of the Fukui matrix in position space, where the Fukui matrix is the derivative of the one particle density matrix (1DM) with respect to the number of electrons. Diagonalization of the Fukui matrix, expressed in an orthogonal orbital basis, explains why regions in space with negative Fukui functions exist. Using a test set of molecules, electron correlation is found to have a remarkable effect on the eigenvalues of the Fukui matrix. The Fukui matrices at the independent electron model level are mathematically proven to always have an eigenvalue equal to exactly unity while the rest of the eigenvalues possibly differ from zero but sum to zero. The loss of idempotency of the 1DM at correlated levels of theory causes the loss of these properties. The influence of electron correlation is examined in detail and the frontier molecular orbital concept is extended to correlated levels of theory by defining it as the eigenvector of the Fukui matrix with the largest eigenvalue. The effect of degeneracy on the Fukui matrix is examined in detail, revealing that this is another way by which the unity eigenvalue and perfect pairing of eigenvalues can disappear.

  13. Scanning electron microscopy of the trabecular meshwork: Understanding the pathogenesis of primary angle closure glaucoma

    Directory of Open Access Journals (Sweden)

    Ramanjit Sihota

    2012-01-01

    Full Text Available Purpose: To study ultrastructural changes of the trabecular meshwork in acute and chronic primary angle closure glaucoma (PACG and primary open angle glaucoma (POAG eyes by scanning electron microscopy. Materials and Methods: Twenty-one trabecular meshwork surgical specimens from consecutive glaucomatous eyes after a trabeculectomy and five postmortem corneoscleral specimens were fixed immediately in Karnovsky solution. The tissues were washed in 0.1 M phosphate buffer saline, post-fixed in 1% osmium tetraoxide, dehydrated in acetone series (30-100%, dried and mounted. Results: Normal trabecular tissue showed well-defined, thin, cylindrical uveal trabecular beams with many large spaces, overlying flatter corneoscleral beams and numerous smaller spaces. In acute PACG eyes, the trabecular meshwork showed grossly swollen, irregular trabecular endothelial cells with intercellular and occasional basal separation with few spaces. Numerous activated macrophages, leucocytes and amorphous debris were present. Chronic PACG eyes had a few, thickened posterior uveal trabecular beams visible. A homogenous deposit covered the anterior uveal trabeculae and spaces. Converging, fan-shaped trabecular beam configuration corresponded to gonioscopic areas of peripheral anterior synechiae. In POAG eyes, anterior uveal trabecular beams were thin and strap-like, while those posteriorly were wide, with a homogenous deposit covering and bridging intertrabecular spaces, especially posteriorly. Underlying corneoscleral trabecular layers and spaces were visualized in some areas. Conclusions: In acute PACG a marked edema of the endothelium probably contributes for the acute and marked intraocular pressure (IOP elevation. Chronically raised IOP in chronic PACG and POAG probably results, at least in part, from decreased aqueous outflow secondary to widening and fusion of adjacent trabecular beams, together with the homogenous deposit enmeshing trabecular beams and spaces.

  14. Electronic cigarette liquid increases inflammation and virus infection in primary human airway epithelial cells.

    Directory of Open Access Journals (Sweden)

    Qun Wu

    Full Text Available The use of electronic cigarettes (e-cigarettes is rapidly increasing in the United States, especially among young people since e-cigarettes have been perceived as a safer alternative to conventional tobacco cigarettes. However, the scientific evidence regarding the human health effects of e-cigarettes on the lung is extremely limited. The major goal of our current study is to determine if e-cigarette use alters human young subject airway epithelial functions such as inflammatory response and innate immune defense against respiratory viral (i.e., human rhinovirus, HRV infection.We examined the effects of e-cigarette liquid (e-liquid on pro-inflammatory cytokine (e.g., IL-6 production, HRV infection and host defense molecules (e.g., short palate, lung, and nasal epithelium clone 1, SPLUNC1 in primary human airway epithelial cells from young healthy non-smokers. Additionally, we examined the role of SPLUNC1 in lung defense against HRV infection using a SPLUNC1 knockout mouse model. We found that nicotine-free e-liquid promoted IL-6 production and HRV infection. Addition of nicotine into e-liquid further amplified the effects of nicotine-free e-liquid. Moreover, SPLUNC1 deficiency in mice significantly increased lung HRV loads. E-liquid inhibited SPLUNC1 expression in primary human airway epithelial cells. These findings strongly suggest the deleterious health effects of e-cigarettes in the airways of young people. Our data will guide future studies to evaluate the impact of e-cigarettes on lung health in human populations, and help inform the public about potential health risks of e-cigarettes.

  15. Electronic cigarette liquid increases inflammation and virus infection in primary human airway epithelial cells.

    Science.gov (United States)

    Wu, Qun; Jiang, Di; Minor, Maisha; Chu, Hong Wei

    2014-01-01

    The use of electronic cigarettes (e-cigarettes) is rapidly increasing in the United States, especially among young people since e-cigarettes have been perceived as a safer alternative to conventional tobacco cigarettes. However, the scientific evidence regarding the human health effects of e-cigarettes on the lung is extremely limited. The major goal of our current study is to determine if e-cigarette use alters human young subject airway epithelial functions such as inflammatory response and innate immune defense against respiratory viral (i.e., human rhinovirus, HRV) infection. We examined the effects of e-cigarette liquid (e-liquid) on pro-inflammatory cytokine (e.g., IL-6) production, HRV infection and host defense molecules (e.g., short palate, lung, and nasal epithelium clone 1, SPLUNC1) in primary human airway epithelial cells from young healthy non-smokers. Additionally, we examined the role of SPLUNC1 in lung defense against HRV infection using a SPLUNC1 knockout mouse model. We found that nicotine-free e-liquid promoted IL-6 production and HRV infection. Addition of nicotine into e-liquid further amplified the effects of nicotine-free e-liquid. Moreover, SPLUNC1 deficiency in mice significantly increased lung HRV loads. E-liquid inhibited SPLUNC1 expression in primary human airway epithelial cells. These findings strongly suggest the deleterious health effects of e-cigarettes in the airways of young people. Our data will guide future studies to evaluate the impact of e-cigarettes on lung health in human populations, and help inform the public about potential health risks of e-cigarettes.

  16. Anatomic, Clinical, and Neuropsychological Correlates of Spelling Errors in Primary Progressive Aphasia

    Science.gov (United States)

    Shim, HyungSub; Hurley, Robert S.; Rogalski, Emily; Mesulam, M.-Marsel

    2012-01-01

    This study evaluates spelling errors in the three subtypes of primary progressive aphasia (PPA): agrammatic (PPA-G), logopenic (PPA-L), and semantic (PPA-S). Forty-one PPA patients and 36 age-matched healthy controls were administered a test of spelling. The total number of errors and types of errors in spelling to dictation of regular words,…

  17. Seeing Touch Is Correlated with Content-Specific Activity in Primary Somatosensory Cortex

    Science.gov (United States)

    Kaplan, Jonas T.; Essex, Ryan; Damasio, Hanna; Damasio, Antonio

    2011-01-01

    There is increasing evidence to suggest that primary sensory cortices can become active in the absence of external stimulation in their respective modalities. This occurs, for example, when stimuli processed via one sensory modality imply features characteristic of a different modality; for instance, visual stimuli that imply touch have been observed to activate the primary somatosensory cortex (SI). In the present study, we addressed the question of whether such cross-modal activations are content specific. To this end, we investigated neural activity in the primary somatosensory cortex of subjects who observed human hands engaged in the haptic exploration of different everyday objects. Using multivariate pattern analysis of functional magnetic resonance imaging data, we were able to predict, based exclusively on the activity pattern in SI, which of several objects a subject saw being explored. Along with previous studies that found similar evidence for other modalities, our results suggest that primary sensory cortices represent information relevant for their modality even when this information enters the brain via a different sensory system. PMID:21330469

  18. Anatomic, Clinical, and Neuropsychological Correlates of Spelling Errors in Primary Progressive Aphasia

    Science.gov (United States)

    Shim, HyungSub; Hurley, Robert S.; Rogalski, Emily; Mesulam, M.-Marsel

    2012-01-01

    This study evaluates spelling errors in the three subtypes of primary progressive aphasia (PPA): agrammatic (PPA-G), logopenic (PPA-L), and semantic (PPA-S). Forty-one PPA patients and 36 age-matched healthy controls were administered a test of spelling. The total number of errors and types of errors in spelling to dictation of regular words,…

  19. Electronic Correlations, Jahn-Teller Distortions and Mott Transition to Superconductivity in Alkali-C60 Compounds

    Directory of Open Access Journals (Sweden)

    Alloul H.

    2012-03-01

    Full Text Available The discovery in 1991 of high temperature superconductivity (SC in A3C60 compounds, where A is an alkali ion, has been rapidly ascribed to a BCS mechanism, in which the pairing is mediated by on ball optical phonon modes. While this has lead to consider that electronic correlations were not important in these compounds, further studies of various AnC60 with n=1, 2, 4 allowed to evidence that their electronic properties cannot be explained by a simple progressive band filling of the C60 six-fold degenerate t1u molecular level. This could only be ascribed to the simultaneous influence of electron correlations and Jahn-Teller Distortions (JTD of the C60 ball, which energetically favour evenly charged C60 molecules. This is underlined by the recent discovery of two expanded fulleride Cs3C60 isomeric phases which are Mott insulators at ambient pressure. Both phases undergo a pressure induced first order Mott transition to SC with a (p, T phase diagram displaying a dome shaped SC, a common situation encountered nowadays in correlated electron systems. NMR experiments allowed us to study the magnetic properties of the Mott phases and to evidence clear deviations from BCS expectations near the Mott transition. So, although SC involves an electron-phonon mechanism, the incidence of electron correlations has an importance on the electronic properties, as had been anticipated from DMFT calculations.

  20. Dynamical mean-field theory and path integral renormalisation group calculations of strongly correlated electronic states

    Energy Technology Data Exchange (ETDEWEB)

    Heilmann, D.B.

    2007-02-15

    The two-plane HUBBARD model, which is a model for some electronic properties of undoped YBCO superconductors as well as displays a MOTT metal-to-insulator transition and a metal-to-band insulator transition, is studied within Dynamical Mean-Field Theory using HIRSCH-FYE Monte Carlo. In order to find the different transitions and distinguish the types of insulator, we calculate the single-particle spectral densities, the self-energies and the optical conductivities. We conclude that there is a continuous transition from MOTT to band insulator. In the second part, ground state properties of a diagonally disordered HUBBARD model is studied using a generalisation of Path Integral Renormalisation Group, a variational method which can also determine low-lying excitations. In particular, the distribution of antiferromagnetic properties is investigated. We conclude that antiferromagnetism breaks down in a percolation-type transition at a critical disorder, which is not changed appreciably by the inclusion of correlation effects, when compared to earlier studies. Electronic and excitation properties at the system sizes considered turn out to primarily depend on the geometry. (orig.)

  1. Quantum Monte Carlo Assessment of the Relevance of Electronic Correlations in Defects and EOS in Metals

    Energy Technology Data Exchange (ETDEWEB)

    Hood, R Q; Williamson, A J; Dubois, J L; Reboredo, F A

    2008-02-07

    We have developed a highly accurate computational capability to calculate the equation of state (EOS) and defect formation energies of metallic systems. We are using a newly developed algorithm that enables the study of metallic systems with quantum Monte Carlo (QMC) methods. To date, technical limitations have restricted the application of QMC methods to semiconductors, insulators and the homogeneous electron gas. Using this new 'QMC for metals' we can determine, for the first time, the significance of correlation effects in the EOS and in the formation energies of point defects, impurities, surfaces and interfaces in metallic systems. These calculations go beyond the state-of-the-art accuracy which is currently obtained with Density Functional Theory approaches. Such benchmark calculations can provide more accurate predictions for the EOS and the formation energies of vacancies and interstitials in simple metals. These are important parameters in determining the mechanical properties as well as the micro-structural evolution of metals in irradiated materials or under extreme conditions. We describe the development of our 'QMC for metals' code, which has been adapted to run efficiently on a variety of computer architectures including BG/L. We present results of the first accurate quantum Monte Carlo calculation of an EOS of a realistic metallic system that goes beyond the homogeneous electron gas.

  2. Dynamic behavior of correlated electrons in the insulating doped semiconductor Si:P

    Energy Technology Data Exchange (ETDEWEB)

    Ritz, Elvira

    2009-06-04

    At low energy scales charge transport in the insulating Si:P is dominated by activated hopping between the localized donor electron states. Theoretical models for a disordered electronic system with a long-range Coulomb interaction are appropriate to interpret the electric conductivity spectra. With a novel and advanced method we perform broadband phase sensitive measurements of the reflection coefficient from 45 MHz up to 5 GHz, employing a vector network analyzer with a 2.4 mm coaxial sensor, which is terminated by the sample under test. While the material parameters (conductivity and permittivity) can be easily extracted from the obtained impedance data if the sample is metallic, no direct solution is possible if the material under investigation is an insulator. Focusing on doped semiconductors with largely varying conductivity and dielectric function, we present a closed calibration and evaluation procedure with an optimized theoretical and experimental complexity, based on the rigorous solution for the electromagnetic field inside the insulating sample, combined with the variational principle. Basically no limiting assumptions are necessary in a strictly defined parameter range. As an application of our new method, we have measured the complex broadband microwave conductivity of Si:P in a broad range of phosphorus concentration n/n{sub c} from 0.56 to 0.9 relative to the critical value n{sub c}=3.5 x 10{sup 18} cm{sup -3} of the metal-insulator transition driven by doping at temperatures down to 1.1 K, and studied unresolved issues of fundamental research concerning the electronic correlations and the metal-insulator transition. (orig.)

  3. STEM in Kondo Lattices: a new window on correlated electron materials

    Science.gov (United States)

    Coleman, Piers

    2012-02-01

    The tremendous developments in scanning tunneling electron spectroscopy over the past decade, applied with tremendous success to the cuprate superconductors, are now beginning to be applied to other strongly correlated electron systems. One area where they offer tremendous potential, is in the context of heavy fermion materials. In the last few years, it has become possible to start probing the physics of the Kondo lattice using STEM methods. In this talk I will review this field, discussing the physics of tunneling into the Kondo lattice, showing how tunneling involves a co-operative process of electron transfer and spin-flip, called ``cotunnelling'' [1,2]. I will provide an overview of latest results in this field, especially URu2Si2 [3,4], YbRh2Si2 [5] and CeCoIn5 [6], discussing how STEM can be used to probe various new theoretical proposals [7,8] for the exotic order and critical behavior. [4pt] [1] M. Maltseva, M. Dzero, and P. Coleman, Phys. Rev. Lett. 103, 206402 (2009).[0pt] [2] J. Figgins and D. Morr, Phys. Rev. Lett. 104, 187202 (2010).[0pt] [3] A. R. Schmidt et al, Nature 465, 570-576 (2010).[0pt] [4] P. Aynajian et al., Proc. Natl. Acad. Sci. U.S.A. 107, 10383 (2010).[0pt] [5] S. Ernst et al, Nature (2011).[0pt] [6] S. Ernst et al, Physica Status Solidi 247, 624 (2010).[0pt] [7] Y. Dubi and A.V. Balatsky, Phys. Rev. Lett. 106, 196407 (2011).[0pt] [8] P. Chandra, P. Coleman and R. Flint, to be published (2012).

  4. Getting on with your computer is associated with job satisfaction in primary care: entrants to primary care should be assessed for their competency with electronic patient record systems

    Directory of Open Access Journals (Sweden)

    Simon de Lusignan

    2014-02-01

    Full Text Available Job satisfaction in primary care is associated with getting on with your computer. Many primary care professionals spend longer interacting with their computer than anything else in their day. However, the computer often makes demands rather than be an aid or supporter that has learned its user’s preferences. The use of electronic patient record (EPR systems is underrepresented in the assessment of entrants to primary care, and in definitions of the core competencies of a family physician/general practitioner. We call for this to be put right: for the use of the EPR to support direct patient care and clinical governance to be given greater prominence in training and assessment. In parallel, policy makers should ensure that the EPR system use is orientated to ensuring patients receive evidence-based care, and EPR system suppliers should explore how their systems might better support their clinician users, in particular learning their preferences.

  5. Getting on with your computer is associated with job satisfaction in primary care: entrants to primary care should be assessed for their competency with electronic patient record systems.

    Science.gov (United States)

    de Lusignan, Simon; Pearce, Christopher; Munro, Neil

    2013-01-01

    Job satisfaction in primary care is associated with getting on with your computer. Many primary care professionals spend longer interacting with their computer than anything else in their day. However, the computer often makes demands rather than be an aid or supporter that has learned its user's preferences. The use of electronic patient record (EPR) systems is underrepresented in the assessment of entrants to primary care, and in definitions of the core competencies of a family physician/general practitioner. We call for this to be put right: for the use of the EPR to support direct patient care and clinical governance to be given greater prominence in training and assessment. In parallel, policy makers should ensure that the EPR system use is orientated to ensuring patients receive evidence-based care, and EPR system suppliers should explore how their systems might better support their clinician users, in particular learning their preferences.

  6. High-resolution x-ray scattering studies of charge ordering in highly correlated electron systems

    CERN Document Server

    Ghazi, M E

    2002-01-01

    addition, another very weak satellites with wavevector (1/2, 1, 1/2) were observed possibly due to spin ordering. two-dimensional in nature both by measurements of their correlation lengths and by measurement of the critical exponents of the charge stripe melting transition with an anomaly at x = 0.25. The results show by decreasing the hole concentration from the x = 0.33 to 0.2, the well-correlated charge stripes change to a glassy state at x = 0.25. The electronic transition into the charge stripe phase is second-order without any corresponding structural transition. Above the second-order transition critical scattering was observed due to fluctuations into the charge stripe phase. In a single-crystal of Nd sub 1 sub / sub 2 Sr sub 1 sub / sub 2 MnO sub 3 a series of phase transitions were observed using high-resolution synchrotron X-ray scattering. Above the charge ordering transition temperature, T sub C sub O , by measuring the peak profiles of Bragg reflections as a function of temperature, it was foun...

  7. Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)

    Science.gov (United States)

    Guo, Yang; Sivalingam, Kantharuban; Valeev, Edward F.; Neese, Frank

    2017-08-01

    In this work, explicitly correlated second order N-electron valence state perturbation theory (NEVPT2-F12) has been derived and implemented for the first time. The NEVPT2-F12 algorithm presented here is based on a fully internally contracted wave function and includes the correction of semi-internal excitation subspaces. The algorithm exploits the resolution of identity (RI) approximation to improve the computational efficiency. The overall O(N5) scaling of the computational effort is documented. In Sec. III, the dissociation processes of diatomic molecules and the singlet-triplet gap of several systems are studied. For all relative energies studied in this work, the errors with respect to the complete basis set (CBS) limit for the NEVPT2-F12 method are within 1 kcal/mol. For moderately sized active spaces, the computational cost of a RI-NEVPT2-F12 correlation energy calculation for each root is comparable to a closed-shell RI-MP2-F12 calculation on the same system.

  8. Correlation Analysis for Total Electron Content Anomalies on 11th March, 2011

    CERN Document Server

    Iwata, Takuya

    2016-01-01

    We can observe the changes of Total Electron Content, TEC, in ionosphere by analyzing the data from GNSS satellites. There are many reports about TEC anomalies after earthquakes, i.e. large earthquakes often disturb the ionosphere. Up to now, preseismic TEC anomalies have been reported in several papers. However, they are not so clear as coseismic TEC anomalies, and their analysis methods have some problems for practical earthquake prediction. One factor making it difficult to detect TEC anomalies is large noises in TEC data. Non-negligible TEC disturbances are caused by many natural mechanisms. To overcome this difficulty, we propose correlation analyses between one GNSS station and GNSS stations surrounding it. First, we model TEC time series over a few hours using polynomial functions of time. Second, we calculate prediction errors as the departure of the TEC time series from the models over time scale of a few minutes, and define it as the TEC anomaly. Third, we calculate the correlation between anomaly o...

  9. Magnetic anisotropic effects and electronic correlations in MnBi ferromagnet

    Energy Technology Data Exchange (ETDEWEB)

    Antropov, VP; Antonov, VN; Bekenov, LV; Kutepov, A; Kotliar, G

    2014-08-07

    The electronic structure and numerous magnetic properties of MnBi magnetic systems are investigated using local spin density approximation (LSDA) with on-cite Coulomb correlations (LSDA+U) included. We show that the inclusion of Coulomb correlations provides a much better description of equilibrium magnetic moments on Mn atoms as well as the magnetic anisotropy energy behavior with temperature and magneto-optical effects. We found that the inversion of the anisotropic pairwise exchange interaction between Bi atoms is responsible for the observed spin reorientation transition at 90 K. This interaction appears as a result of strong spin orbit coupling on Bi atoms, large magnetic moments on Mn atoms, significant p-d hybridization between Mn and Bi atoms, and it depends strongly on lattice constants (anisotropic Bi-Bi exchange striction). A better agreement with the magneto-optical Kerr measurements at higher energies is obtained. We also present the detailed investigation of the Fermi surface, the de Haas-van Alphen effect, and the x-ray magnetic circular dichroism in MnBi.

  10. Magnetic anisotropic effects and electronic correlations in MnBi ferromagnet

    Energy Technology Data Exchange (ETDEWEB)

    Antropov, V P [Ames Laboratory; Antonov, V N [Ames Laboratory; Bekenov, L V [Institute of metal Physics; Kutepov, A [Ames Laboratory; Kotliar, G [Rutgers University

    2014-08-01

    The electronic structure and numerous magnetic properties of MnBi magnetic systems are investigated using local spin density approximation (LSDA) with on-cite Coulomb correlations (LSDA+U) included. We show that the inclusion of Coulomb correlations provides a much better description of equilibrium magnetic moments on Mn atoms as well as the magnetic anisotropy energy behavior with temperature and magneto-optical effects. We found that the inversion of the anisotropic pairwise exchange interaction between Bi atoms is responsible for the observed spin reorientation transition at 90 K. This interaction appears as a result of strong spin orbit coupling on Bi atoms, large magnetic moments on Mn atoms, significant p-d hybridization between Mn and Bi atoms, and it depends strongly on lattice constants (anisotropic Bi-Bi exchange striction). A better agreement with the magneto-optical Kerr measurements at higher energies is obtained. We also present the detailed investigation of the Fermi surface, the de Haas–van Alphen effect, and the x-ray magnetic circular dichroism in MnBi.

  11. Correlation of primary tumor FDG uptake with clinicopathologic prognostic factors in invasive ductal carcinoma of the breast

    Energy Technology Data Exchange (ETDEWEB)

    Jo, I; Kim, Sung Hoon; Kim, Hae Won; Kang, Sung Hee [Keimyung University, School of Medicine, Daegu (Korea, Republic of); Zeon, Seok Kil [Dept. of Nuclear Medicine, Bundang Jesaeng General Hospital, Sungnam (Korea, Republic of); Kim, Su Jin [Dept. of Anesthesiology and Pain Medicine, Dongguk University, School of Medicine, Gyeongju (Korea, Republic of)

    2015-03-15

    The purpose of this study was to investigate the correlation of primary tumor FDG uptake to clinicopathological prognostic factors in invasive ductal carcinoma of the breast. We retrospectively reviewed 136 of 215 female patients with pathologically proven invasive ductal breast cancer from January 2008 to December 2011 who underwent F-18 FDG PET/CT for initial staging and follow-up after curative treatment with analysis of estrogen receptor (ER), progesterone receptor (PR) and human epithelial growth factor receptor 2 (HER2). The maximum standardized uptake value (SUV{sub max}) of the primary breast tumor was measured and compared with hormonal receptor and HER2 overexpression status. The high SUV{sub max} of primary breast tumors is significantly correlated with the clinicopathological factors: tumor size, histologic grade, TNM stage, negativity of ER, negativity of PR, HER2 overexpression and triple negativity. The recurrent group with non-triple negative cancer had a higher SUV{sub max} compared with the non-recurrent group, though no significant difference in FDG uptake was noted between the recurrence and non-recurrent groups in subjects with triple-negative cancer. Lymph node involvement was the independent risk factor for cancer recurrence in the multivariate analysis. In conclusion, high FDG uptake in primary breast tumors is significantly correlated with clinicopathological factors, such as tumor size, histologic grade, TNM stage, negativity of the hormonal receptor, HER2 overexpression and triple negativity. Therefore, FDG PET/CT is a helpful prognostic tool to direct the further management of patients with breast cancer.

  12. Orbital-occupancy versus charge ordering and the strength of electron correlations in electron-doped CaMnO3.

    Science.gov (United States)

    Luo, Weidong; Franceschetti, Alberto; Varela, Maria; Tao, Jing; Pennycook, Stephen J; Pantelides, Sokrates T

    2007-07-20

    The structural, electronic, and magnetic properties of mixed-valence compounds are believed to be governed by strong electron correlations. Here we report benchmark density-functional calculations in the spin-polarized generalized-gradient approximation (GGA) for the ground-state properties of doped CaMnO(3). We find excellent agreement with all available data, while inclusion of strong correlations in the GGA+U scheme impairs this agreement. We demonstrate that formal oxidation states reflect only orbital occupancies, not charge transfer, and resolve outstanding controversies about charge ordering.

  13. The density matrix renormalization group for strongly correlated electron systems: A generic implementation

    Science.gov (United States)

    Alvarez, G.

    2009-09-01

    The purpose of this paper is (i) to present a generic and fully functional implementation of the density-matrix renormalization group (DMRG) algorithm, and (ii) to describe how to write additional strongly-correlated electron models and geometries by using templated classes. Besides considering general models and geometries, the code implements Hamiltonian symmetries in a generic way and parallelization over symmetry-related matrix blocks. Program summaryProgram title: DMRG++ Catalogue identifier: AEDJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDJ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: See file LICENSE No. of lines in distributed program, including test data, etc.: 15 795 No. of bytes in distributed program, including test data, etc.: 83 454 Distribution format: tar.gz Programming language: C++, MPI Computer: PC, HP cluster Operating system: Any, tested on Linux Has the code been vectorized or parallelized?: Yes RAM: 1 GB (256 MB is enough to run included test) Classification: 23 External routines: BLAS and LAPACK Nature of problem: Strongly correlated electrons systems, display a broad range of important phenomena, and their study is a major area of research in condensed matter physics. In this context, model Hamiltonians are used to simulate the relevant interactions of a given compound, and the relevant degrees of freedom. These studies rely on the use of tight-binding lattice models that consider electron localization, where states on one site can be labeled by spin and orbital degrees of freedom. The calculation of properties from these Hamiltonians is a computational intensive problem, since the Hilbert space over which these Hamiltonians act grows exponentially with the number of sites on the lattice. Solution method: The DMRG is a numerical variational technique to study quantum many body Hamiltonians. For one-dimensional and quasi one-dimensional systems, the

  14. Strongly correlated flat-band systems: The route from Heisenberg spins to Hubbard electrons

    Science.gov (United States)

    Derzhko, Oleg; Richter, Johannes; Maksymenko, Mykola

    2015-05-01

    On a large class of lattices (such as the sawtooth chain, the kagome and the pyrochlore lattices), the quantum Heisenberg and the repulsive Hubbard models may host a completely dispersionless (flat) energy band in the single-particle spectrum. The flat-band states can be viewed as completely localized within a finite volume (trap) of the lattice and allow for construction of many-particle states, roughly speaking, by occupying the traps with particles. If the flat-band happens to be the lowest-energy one, the manifold of such many-body states will often determine the ground-state and low-temperature physics of the models at hand even in the presence of strong interactions. The localized nature of these many-body states makes possible the mapping of this subset of eigenstates onto a corresponding classical hard-core system. As a result, the ground-state and low-temperature properties of the strongly correlated flat-band systems can be analyzed in detail using concepts and tools of classical statistical mechanics (e.g., classical lattice-gas approach or percolation approach), in contrast to more challenging quantum many-body techniques usually necessary to examine strongly correlated quantum systems. In this review, we recapitulate the basic features of the flat-band spin systems and briefly summarize earlier studies in the field. The main emphasis is made on recent developments which include results for both spin and electron flat-band models. In particular, for flat-band spin systems, we highlight field-driven phase transitions for frustrated quantum Heisenberg antiferromagnets at low temperatures, chiral flat-band states, as well as the effect of a slight dispersion of a previously strictly flat-band due to nonideal lattice geometry. For electronic systems, we discuss the universal low-temperature behavior of several flat-band Hubbard models, the emergence of ground-state ferromagnetism in the square-lattice Tasaki-Hubbard model and the related Pauli-correlated

  15. Extracting Primary Open-Angle Glaucoma from Electronic Medical Records for Genetic Association Studies.

    Directory of Open Access Journals (Sweden)

    Nicole A Restrepo

    Full Text Available Electronic medical records (EMRs are being widely implemented for use in genetic and genomic studies. As a phenotypic rich resource, EMRs provide researchers with the opportunity to identify disease cohorts and perform genotype-phenotype association studies. The Epidemiologic Architecture for Genes Linked to Environment (EAGLE study, as part of the Population Architecture using Genomics and Epidemiology (PAGE I study, has genotyped more than 15,000 individuals of diverse genetic ancestry in BioVU, the Vanderbilt University Medical Center's biorepository linked to a de-identified version of the EMR (EAGLE BioVU. Here we develop and deploy an algorithm utilizing data mining techniques to identify primary open-angle glaucoma (POAG in African Americans from EAGLE BioVU for genetic association studies. The algorithm described here was designed using a combination of diagnostic codes, current procedural terminology billing codes, and free text searches to identify POAG status in situations where gold-standard digital photography cannot be accessed. The case algorithm identified 267 potential POAG subjects but underperformed after manual review with a positive predictive value of 51.6% and an accuracy of 76.3%. The control algorithm identified controls with a negative predictive value of 98.3%. Although the case algorithm requires more downstream manual review for use in large-scale studies, it provides a basis by which to extract a specific clinical subtype of glaucoma from EMRs in the absence of digital photographs.

  16. [New technologies and nursing. Use and perception of primary health care nurses about electronic health record].

    Science.gov (United States)

    Galimany Masclans, Jordi; Garrido Aguilar, Eva; Roca Roger, Montse; Girbau García, M Rosa

    2012-09-01

    To analyze the nurses make use of electronic health records (EHR) and assess their perception of it. A descriptive cross-sectional observational study was conducted in 2010 analyzing the nurses' perceptions of adult and pediatric consultations of primary health care teams in Baix Llobregat (Catalonia) in which the EHR is used. The study variables were: registration of care, continuity of care, training, usability and sociodemographic composition of the sample. The statistical analysis was descriptive. Nurses agree that EHR provides "continuity of care" in relation to nursing care (mean 2.03, Sd.0.83) and overall (mean 2.19, 5d.0.83). Show indifference to the "usability" of the EHR (mean 3.26, Sd.0.5), to facilitate the "record information" (mean 2.69, Sd.0.68) and the need for "training" in the use of EHR (mean 2.6, 5d.0.59). It has been found that with increasing age of the nurse, it shows more agreement that the EHR provides greater continuity of care overall. The average ratings of the continuum of care nurse, recording of information, continuity of care in general are greater the lead time using the EHR. The nurses' perceptions regarding the EHR are positive in that it provides continuity of care and to exchange information on patient health data.

  17. Electronic Health Record Alert-Related Workload as a Predictor of Burnout in Primary Care Providers.

    Science.gov (United States)

    Gregory, Megan E; Russo, Elise; Singh, Hardeep

    2017-07-05

    Electronic health records (EHRs) have been shown to increase physician workload. One EHR feature that contributes to increased workload is asynchronous alerts (also known as inbox notifications) related to test results, referral responses, medication refill requests, and messages from physicians and other health care professionals. This alert-related workload results in negative cognitive outcomes, but its effect on affective outcomes, such as burnout, has been understudied. To examine EHR alert-related workload (both objective and subjective) as a predictor of burnout in primary care providers (PCPs), in order to ultimately inform interventions aimed at reducing burnout due to alert workload. A cross-sectional questionnaire and focus group of 16 PCPs at a large medical center in the southern United States. Subjective, but not objective, alert workload was related to two of the three dimensions of burnout, including physical fatigue (p = 0.02) and cognitive weariness (p = 0.04), when controlling for organizational tenure. To reduce alert workload and subsequent burnout, participants indicated a desire to have protected time for alert management, fewer unnecessary alerts, and improvements to the EHR system. Burnout associated with alert workload may be in part due to subjective differences at an individual level, and not solely a function of the objective work environment. This suggests the need for both individual and organizational-level interventions to improve alert workload and subsequent burnout. Additional research should confirm these findings in larger, more representative samples.

  18. Correlation of high energy muons with primary composition in extensive air shower

    Science.gov (United States)

    Chou, C.; Higashi, S.; Hiraoka, N.; Ozaki, S.; Sato, T.; Suwada, T.; Takahasi, T.; Umeda, H.

    1985-01-01

    An experimental investigation of high energy muons above 200 GeV in extensive air showers has been made for studying high energy interaction and primary composition of cosmic rays of energies in the range 10 to the 14th power approx. 10 to the 15th power eV. The muon energies are estimated from the burst sizes initiated by the muons in the rock, which are measured by four layers of proportional counters, each of area 5 x 2.6 sq m, placed at 30 m.w.e. deep, Funasaka tunnel vertically below the air shower array. These results are compared with Monte Carlo simulations based on the scaling model and the fireball model for two primary compositions, all proton and mixed.

  19. Histological-MRI correlation in the primary motor cortex of patients with amyotrophic lateral sclerosis.

    Science.gov (United States)

    Meadowcroft, Mark D; Mutic, Nathan J; Bigler, Don C; Wang, Jian-Li; Simmons, Zachary; Connor, James R; Yang, Qing X

    2015-03-01

    To establish the relationship between ALS histopathology and quantitative MRI metrics. ALS patients (N = 8) in advanced stages of the disease were enrolled and, immediately after death, the brain of each patient was removed. Freshly excised ALS tissue was imaged at 3.0 Tesla with T1 and T2 mapping protocols and subsequently stained with astrocyte, myelin, and neuronal markers. Measures of ALS histological stains were compared with the internal control (primary visual cortex) and longitudinal parametric maps. Post-mortem T1 -weighted images demonstrate diminished contrast between gray and white matter and alterations in T1 relaxation within the primary motor cortex. An increase in astrocyte number and reactivity as well as evident neuronal loss, a decrease in axonal density, and unraveling of the myelin sheaths in subcortical white matter were found in the ALS primary motor cortex exhibiting significant T1 relaxation and contrast changes. This study provides a histopathological basis for differences in MR T1 contrast and relaxation seen in the ALS brain. © 2014 Wiley Periodicals, Inc.

  20. High Pressure X-ray Absorption Studies on Correlated-Electron Systems

    Energy Technology Data Exchange (ETDEWEB)

    Cornelius, Andrew L. [Univ. of Nevada, Las Vegas, NV (United States)

    2016-08-26

    This project used high pressure to alter the electron-electron and electron-lattice interactions in rare earth and actinide compounds. Knowledge of these properties is the starting points for a first-principles understanding of electronic and electronically related macroscopic properties. The research focused on a systematic study of x-ray absorption measurements on rare earth and actinide compounds.

  1. Correlation Educational Model in Primary Education Curriculum of Mathematics and Computer Science

    Science.gov (United States)

    Macinko Kovac, Maja; Eret, Lidija

    2012-01-01

    This article gives insight into methodical correlation model of teaching mathematics and computer science. The model shows the way in which the related areas of computer science and mathematics can be supplemented, if it transforms the way of teaching and creates a "joint" lessons. Various didactic materials are designed, in which all…

  2. Linear Stimulus-Invariant Processing and Spectrotemporal Reverse Correlation in Primary Auditory Cortex

    Science.gov (United States)

    2003-01-01

    is zero ( Kvale et al., 1998; Klein et al., 2000); and third, additional computations may be undertaken to try and adjust for the correlations in the...Neurophysiology, 76:3524–3534. Kvale , M., Schreiner, C., and Bonham, B. (1998). Spectro-temporal and adaptive response to AM stimuli in the inferior colliculus

  3. A novel method for measurement of the spin correlation function for relativistic electron pairs produced in Møller scattering

    Science.gov (United States)

    Bodek, K.; Kępka, D.; Rozpędzik, D.; Zejma, J.; Kozela, A.

    2017-04-01

    A self-calibrating double-Mott polarimeter is proposed for measurement of the spin correlation function of relativistic electron pairs produced in Møller scattering. The polarization of outgoing electrons (appearing when the beam is polarized) is utilized for calibration of effective analyzing powers in the secondary Mott scattering used for spin analysis. The experiment will measure the newly introduced relative spin correlation function. This new observable can be measured with a significantly better accuracy than the regular spin correlation function in a small scale experiment. It is shown that both the spin correlation function and the relative spin correlation function are theoretically equivalent. A specific experimental data analysis scenario is proposed, which effectively eliminates the systematic effects related to the imperfect geometry and detector efficiency.

  4. The correlation analysis of primary liver cancer with Type 2 diabetes

    Directory of Open Access Journals (Sweden)

    Q Su

    2015-01-01

    Full Text Available OBJECTIVE: To explore the relationship between Type 2 diabetes and primary liver cancer. MATERIALS AND METHODS: In the period from December 2008 to December 2014, all blood sugar data of patients in our hospital was collected, and the total number is 18213. Except for repeatedly hospitalized diabetic person, newborn stress status, or venous transfusion blood glucose, gestational diabetes, etc., By retrieving the medical record information of patients in the hospital, and using telephone or letter follow-up the patients, we collected 127 people with type 1 diabetes and found no liver cancer patients; Type 2 diabetes, 10,794 cases of patient information, 59 with primary liver cancer. For data analysis, Stata11.0 ratio was used as the main analysis indicators, using Chi-square test and statistical analysis. RESULTS: About 10,794 Type 2 diabetes cases with 59 primary liver cancer, the incidence is 54.66/10,000, men liver cancer incidence (92.78/10,000 than women (27.13/10,000, with significant difference (χ2 = 26.621, P < 0.001. As the growth of the age, the possibility of liver cancer in patients with diabetes increased significantly (χ2 = 19.961, P = 0.001. The rate was highest for 50-60-year-old men, and the women at age 70, and older incidence is highest. Irrespective of men or women with diabetes as the growth of the age, the possibility of liver cancer had significantly increased (P = 0.001, P = 0.002. Hepatitis B or hepatitis C incidence was 2.94%, but diabetes incidence of hepatitis men (3.98% and women (2.01% did not find significant differences (χ2 = 0.3361, P = 0.562. Three hundred and seventeen cases of Type 2 diabetes with hepatitis, the incidence of primary liver cancer was 11.67%, the liver cancer incidence of diabetes patients with hepatitis men (17.78% than women (3.97%, with significant difference (χ2 = 37.429, P < 0.001. With the growth of age, the overall risk of getting liver cancer (χ2 =15.023, P = 0.01 of diabetes and

  5. Organizational correlates of implementation of colocation of mental health and primary care in the Veterans Health Administration.

    Science.gov (United States)

    Guerrero, Erick G; Heslin, Kevin C; Chang, Evelyn; Fenwick, Karissa; Yano, Elizabeth

    2015-07-01

    This study explored the role of organizational factors in the ability of Veterans Health Administration (VHA) clinics to implement colocated mental health care in primary care settings (PC-MH). The study used data from the VHA Clinical Practice Organizational Survey collected in 2007 from 225 clinic administrators across the United States. Clinic degree of implementation of PC-MH was the dependent variable, whereas independent variables included policies and procedures, organizational context, and leaders' perceptions of barriers to change. Pearson bivariate correlations and multivariable linear regression were used to test hypotheses. Results show that depression care training for primary care providers and clinics' flexibility and participation were both positively correlated with implementation of PC-MH. However, after accounting for other factors, regressions show that only training primary care providers in depression care was marginally associated with degree of implementation of PC-MH (p = 0.051). Given the importance of this topic for implementing integrated care as part of health care reform, these null findings underscore the need to improve theory and testing of more proximal measures of colocation in future work.

  6. Reusability of coded data in the primary care electronic medical record : A dynamic cohort study concerning cancer diagnoses

    NARCIS (Netherlands)

    Sollie, Annet; Sijmons, Rolf H.; Helsper, Charles W.; Numans, Mattijs E.

    2017-01-01

    Objectives: To assess quality and reusability of coded cancer diagnoses in routine primary care data. To identify factors that influence data quality and areas for improvement. Methods: A dynamic cohort study in a Dutch network database containing 250,000 anonymized electronic medical records (EMRs)

  7. Reusability of coded data in the primary care electronic medical record : A dynamic cohort study concerning cancer diagnoses

    NARCIS (Netherlands)

    Sollie, Annet; Sijmons, Rolf H; Helsper, Charles; Numans, Mattijs E

    2017-01-01

    OBJECTIVES: To assess quality and reusability of coded cancer diagnoses in routine primary care data. To identify factors that influence data quality and areas for improvement. METHODS: A dynamic cohort study in a Dutch network database containing 250,000 anonymized electronic medical records (EMRs)

  8. Observation of two-dimensional longitudinal-transverse correlations in an electron beam by laser-electron interactions

    Directory of Open Access Journals (Sweden)

    G. Angelova

    2008-07-01

    Full Text Available During the preparatory work for the optical-replica synthesizer experiment in the free-electron laser FLASH at DESY, we were able to superimpose a short, approximately 200 fs long pulse from a frequency-doubled mode-locked erbium laser with titanium-sapphire amplifier and an approximately 20 ps long electron bunch in an undulator. This induces an energy modulation in a longitudinal slice of the electron bunch. A magnetic chicane downstream of the undulator converts the energy modulation into a density modulation within the slice that causes the emission of coherent optical transition radiation from a silver-coated silicon screen. Varying the relative timing between electron and laser, we use a camera to record two-dimensional images of the slices as a function of the longitudinal position within the electron bunch.

  9. Use and satisfaction with electronic health record by primary care physicians in a health district in Brazil.

    Science.gov (United States)

    Holanda, Alexandre Alcantara; do Carmo E Sá, Henrique Luis; Vieira, Anya Pimentel Gomes Fernandes; Catrib, Ana Maria Fontenelle

    2012-10-01

    It is believed that Electronic Health Records (EHR) improve not only quality of care but also patient safety and health care savings. This seems to be true for developed countries but not necessarily in emerging economies. This paper examined the primary care physicians' satisfaction with a specific EHR in a health district of a major city in Brazil and describes how they are using it as well as its specific functions. A cross-sectional questionnaire survey with all physicians from all Community Health Centers of the 6th health district of the City of Fortaleza that were using HER was conducted. From the 111 subjects (100%), a total of 99 physicians answered the survey (89% response rate). For overall satisfaction with the EHR, 2 (2%) were satisfied, 50 (50.5%) were satisfied in part and 47 (47.5%) were not satisfied. For the functionalities, a proportion of correct answers (PCA) and an index of functionality usage (IFU) were developed. PCA and IFU were significantly correlated (p < 0.001). Inverse and weak correlations were found between PCA and age (p < 0.001), years since medical school and years of work (p < 0.01). For usage (IFU), there was inverse correlation with "years working in Family Health Strategy" (p < 0.05). High IFU was associated with physicians who stated to use easily Internet and Email; who saw less patients per half-day; who were women (p < 0.05), younger (p < 0.05), in training (p < 0.05) and not satisfied with the EHR (p < 0.05).The use of EHR was associated with being young, female, still in training and seeing less than 16 patients per half-day. Structural issues (e.g. network and system support) seemed to be major barriers in this setting. Lack of classical functionalities such as problem list and clinical reminders could have contributed to exacerbate misperceptions about what EHRs can do in improving work processes and patient care.

  10. Electron and positron fluxes in primary cosmic rays measured with the alpha magnetic spectrometer on the international space station.

    Science.gov (United States)

    Aguilar, M; Aisa, D; Alvino, A; Ambrosi, G; Andeen, K; Arruda, L; Attig, N; Azzarello, P; Bachlechner, A; Barao, F; Barrau, A; Barrin, L; Bartoloni, A; Basara, L; Battarbee, M; Battiston, R; Bazo, J; Becker, U; Behlmann, M; Beischer, B; Berdugo, J; Bertucci, B; Bigongiari, G; Bindi, V; Bizzaglia, S; Bizzarri, M; Boella, G; de Boer, W; Bollweg, K; Bonnivard, V; Borgia, B; Borsini, S; Boschini, M J; Bourquin, M; Burger, J; Cadoux, F; Cai, X D; Capell, M; Caroff, S; Casaus, J; Cascioli, V; Castellini, G; Cernuda, I; Cervelli, F; Chae, M J; Chang, Y H; Chen, A I; Chen, H; Cheng, G M; Chen, H S; Cheng, L; Chikanian, A; Chou, H Y; Choumilov, E; Choutko, V; Chung, C H; Clark, C; Clavero, R; Coignet, G; Consolandi, C; Contin, A; Corti, C; Coste, B; Cui, Z; Dai, M; Delgado, C; Della Torre, S; Demirköz, M B; Derome, L; Di Falco, S; Di Masso, L; Dimiccoli, F; Díaz, C; von Doetinchem, P; Du, W J; Duranti, M; D'Urso, D; Eline, A; Eppling, F J; Eronen, T; Fan, Y Y; Farnesini, L; Feng, J; Fiandrini, E; Fiasson, A; Finch, E; Fisher, P; Galaktionov, Y; Gallucci, G; García, B; García-López, R; Gast, H; Gebauer, I; Gervasi, M; Ghelfi, A; Gillard, W; Giovacchini, F; Goglov, P; Gong, J; Goy, C; Grabski, V; Grandi, D; Graziani, M; Guandalini, C; Guerri, I; Guo, K H; Habiby, M; Haino, S; Han, K C; He, Z H; Heil, M; Hoffman, J; Hsieh, T H; Huang, Z C; Huh, C; Incagli, M; Ionica, M; Jang, W Y; Jinchi, H; Kanishev, K; Kim, G N; Kim, K S; Kirn, Th; Kossakowski, R; Kounina, O; Kounine, A; Koutsenko, V; Krafczyk, M S; Kunz, S; La Vacca, G; Laudi, E; Laurenti, G; Lazzizzera, I; Lebedev, A; Lee, H T; Lee, S C; Leluc, C; Li, H L; Li, J Q; Li, Q; Li, Q; Li, T X; Li, W; Li, Y; Li, Z H; Li, Z Y; Lim, S; Lin, C H; Lipari, P; Lippert, T; Liu, D; Liu, H; Lomtadze, T; Lu, M J; Lu, Y S; Luebelsmeyer, K; Luo, F; Luo, J Z; Lv, S S; Majka, R; Malinin, A; Mañá, C; Marín, J; Martin, T; Martínez, G; Masi, N; Maurin, D; Menchaca-Rocha, A; Meng, Q; Mo, D C; Morescalchi, L; Mott, P; Müller, M; Ni, J Q; Nikonov, N; Nozzoli, F; Nunes, P; Obermeier, A; Oliva, A; Orcinha, M; Palmonari, F; Palomares, C; Paniccia, M; Papi, A; Pedreschi, E; Pensotti, S; Pereira, R; Pilo, F; Piluso, A; Pizzolotto, C; Plyaskin, V; Pohl, M; Poireau, V; Postaci, E; Putze, A; Quadrani, L; Qi, X M; Rancoita, P G; Rapin, D; Ricol, J S; Rodríguez, I; Rosier-Lees, S; Rozhkov, A; Rozza, D; Sagdeev, R; Sandweiss, J; Saouter, P; Sbarra, C; Schael, S; Schmidt, S M; Schuckardt, D; Schulz von Dratzig, A; Schwering, G; Scolieri, G; Seo, E S; Shan, B S; Shan, Y H; Shi, J Y; Shi, X Y; Shi, Y M; Siedenburg, T; Son, D; Spada, F; Spinella, F; Sun, W; Sun, W H; Tacconi, M; Tang, C P; Tang, X W; Tang, Z C; Tao, L; Tescaro, D; Ting, Samuel C C; Ting, S M; Tomassetti, N; Torsti, J; Türkoğlu, C; Urban, T; Vagelli, V; Valente, E; Vannini, C; Valtonen, E; Vaurynovich, S; Vecchi, M; Velasco, M; Vialle, J P; Wang, L Q; Wang, Q L; Wang, R S; Wang, X; Wang, Z X; Weng, Z L; Whitman, K; Wienkenhöver, J; Wu, H; Xia, X; Xie, M; Xie, S; Xiong, R Q; Xin, G M; Xu, N S; Xu, W; Yan, Q; Yang, J; Yang, M; Ye, Q H; Yi, H; Yu, Y J; Yu, Z Q; Zeissler, S; Zhang, J H; Zhang, M T; Zhang, X B; Zhang, Z; Zheng, Z M; Zhuang, H L; Zhukov, V; Zichichi, A; Zimmermann, N; Zuccon, P; Zurbach, C

    2014-09-19

    Precision measurements by the Alpha Magnetic Spectrometer on the International Space Station of the primary cosmic-ray electron flux in the range 0.5 to 700 GeV and the positron flux in the range 0.5 to 500 GeV are presented. The electron flux and the positron flux each require a description beyond a single power-law spectrum. Both the electron flux and the positron flux change their behavior at ∼30  GeV but the fluxes are significantly different in their magnitude and energy dependence. Between 20 and 200 GeV the positron spectral index is significantly harder than the electron spectral index. The determination of the differing behavior of the spectral indices versus energy is a new observation and provides important information on the origins of cosmic-ray electrons and positrons.

  11. Electron and Positron Fluxes in Primary Cosmic Rays Measured with the Alpha Magnetic Spectrometer on the International Space Station

    CERN Document Server

    Aguilar, M; Alvino, A; Ambrosi, G; Andeen, K; Arruda, L; Attig, N; Azzarello, P; Bachlechner, A; Barao, F; Barrau, A; Barrin, L; Bartoloni, A; Basara, L; Battarbee, M; Battiston, R; Bazo, J; Becker, U; Behlmann, M; Beischer, B; Berdugo, J; Bertucci, B; Bigongiari, G; Bindi, V; Bizzaglia, S; Bizzarri, M; Boella, G; de Boer, W; Bollweg, K; Bonnivard, V; Borgia, B; Borsini, S; Boschini, M J; Bourquin, M; Burger, J; Cadoux, F; Cai, X D; Capell, M; Caroff, S; Casaus, J; Cascioli, V; Castellini, G; Cernuda, I; Cervelli, F; Chae, M J; Chang, Y H; Chen, A I; Chen, H; Cheng, G M; Chen, H S; Cheng, L; Chikanian, A; Chou, H Y; Choumilov, E; Choutko, V; Chung, C H; Clark, C; Clavero, R; Coignet, G; Consolandi, C; Contin, A; Corti, C; Coste, B; Cui, Z; Dai, M; Delgado, C; Della Torre, S; Demirköz, M B; Derome, L; Di Falco, S; Di Masso, L; Dimiccoli, F; Díaz, C; von Doetinchem, P; Du, W J; Duranti, M; D’Urso, D; Eline, A; Eppling, F J; Eronen, T; Fan, Y Y; Farnesini, L; Feng, J; Fiandrini, E; Fiasson, A; Finch, E; Fisher, P; Galaktionov, Y; Gallucci, G; García, B; García-López, R; Gast, H; Gebauer, I; Gervasi, M; Ghelfi, A; Gillard, W; Giovacchini, F; Goglov, P; Gong, J; Goy, C; Grabski, V; Grandi, D; Graziani, M; Guandalini, C; Guerri, I; Guo, K H; Habiby, M; Haino, S; Han, K C; He, Z H; Heil, M; Hoffman, J; Hsieh, T H; Huang, Z C; Huh, C; Incagli, M; Ionica, M; Jang, W Y; Jinchi, H; Kanishev, K; Kim, G N; Kim, K S; Kirn, Th; Kossakowski, R; Kounina, O; Kounine, A; Koutsenko, V; Krafczyk, M S; Kunz, S; La Vacca, G; Laudi, E; Laurenti, G; Lazzizzera, I; Lebedev, A; Lee, H T; Lee, S C; Leluc, C; Li, H L; Li, J Q; Li, Q; Li, Q; Li, T X; Li, W; Li, Y; Li, Z H; Li, Z Y; Lim, S; Lin, C H; Lipari, P; Lippert, T; Liu, D; Liu, H; Lomtadze, T; Lu, M J; Lu, Y S; Luebelsmeyer, K; Luo, F; Luo, J Z; Lv, S S; Majka, R; Malinin, A; Mañá, C; Marín, J; Martin, T; Martínez, G; Masi, N; Maurin, D; Menchaca-Rocha, A; Meng, Q; Mo, D C; Morescalchi, L; Mott, P; Müller, M; Ni, J Q; Nikonov, N; Nozzoli, F; Nunes, P; Obermeier, A; Oliva, A; Orcinha, M; Palmonari, F; Palomares, C; Paniccia, M; Papi, A; Pedreschi, E; Pensotti, S; Pereira, R; Pilo, F; Piluso, A; Pizzolotto, C; Plyaskin, V; Pohl, M; Poireau, V; Postaci, E; Putze, A; Quadrani, L; Qi, X M; Rancoita, P G; Rapin, D; Ricol, J S; Rodríguez, I; Rosier-Lees, S; Rozhkov, A; Rozza, D; Sagdeev, R; Sandweiss, J; Saouter, P; Sbarra, C; Schael, S; Schmidt, S M; Schuckardt, D; Schulz von Dratzig, A; Schwering, G; Scolieri, G; Seo, E S; Shan, B S; Shan, Y H; Shi, J Y; Shi, X Y; Shi, Y M; Siedenburg, T; Son, D; Spada, F; Spinella, F; Sun, W; Sun, W H; Tacconi, M; Tang, C P; Tang, X W; Tang, Z C; Tao, L; Tescaro, D; Ting, Samuel C C; Ting, S M; Tomassetti, N; Torsti, J; Türkoğlu, C; Urban, T; Vagelli, V; Valente, E; Vannini, C; Valtonen, E; Vaurynovich, S; Vecchi, M; Velasco, M; Vialle, J P; Wang, L Q; Wang, Q L; Wang, R S; Wang, X; Wang, Z X; Weng, Z L; Whitman, K; Wienkenhöver, J; Wu, H; Xia, X; Xie, M; Xie, S; Xiong, R Q; Xin, G M; Xu, N S; Xu, W; Yan, Q; Yang, J; Yang, M; Ye, Q H; Yi, H; Yu, Y J; Yu, Z Q; Zeissler, S; Zhang, J H; Zhang, M T; Zhang, X B; Zhang, Z; Zheng, Z M; Zhuang, H L; Zhukov, V; Zichichi, A; Zimmermann, N; Zuccon, P; Zurbach, C

    2014-01-01

    Precision measurements by the Alpha Magnetic Spectrometer on the International Space Station of the primary cosmic-ray electron flux in the range 0.5 to 700 GeV and the positron flux in the range 0.5 to 500 GeV are presented. The electron flux and the positron flux each require a description beyond a single power-law spectrum. Both the electron flux and the positron flux change their behavior at ∼30  GeV but the fluxes are significantly different in their magnitude and energy dependence. Between 20 and 200 GeV the positron spectral index is significantly harder than the electron spectral index. The determination of the differing behavior of the spectral indices versus energy is a new observation and provides important information on the origins of cosmic-ray electrons and positrons.

  12. Electron and Positron Fluxes in Primary Cosmic Rays Measured with the Alpha Magnetic Spectrometer on the International Space Station

    Science.gov (United States)

    Aguilar, M.; Aisa, D.; Alvino, A.; Ambrosi, G.; Andeen, K.; Arruda, L.; Attig, N.; Azzarello, P.; Bachlechner, A.; Barao, F.; Barrau, A.; Barrin, L.; Bartoloni, A.; Basara, L.; Battarbee, M.; Battiston, R.; Bazo, J.; Becker, U.; Behlmann, M.; Beischer, B.; Berdugo, J.; Bertucci, B.; Bigongiari, G.; Bindi, V.; Bizzaglia, S.; Bizzarri, M.; Boella, G.; de Boer, W.; Bollweg, K.; Bonnivard, V.; Borgia, B.; Borsini, S.; Boschini, M. J.; Bourquin, M.; Burger, J.; Cadoux, F.; Cai, X. D.; Capell, M.; Caroff, S.; Casaus, J.; Cascioli, V.; Castellini, G.; Cernuda, I.; Cervelli, F.; Chae, M. J.; Chang, Y. H.; Chen, A. I.; Chen, H.; Cheng, G. M.; Chen, H. S.; Cheng, L.; Chikanian, A.; Chou, H. Y.; Choumilov, E.; Choutko, V.; Chung, C. H.; Clark, C.; Clavero, R.; Coignet, G.; Consolandi, C.; Contin, A.; Corti, C.; Coste, B.; Cui, Z.; Dai, M.; Delgado, C.; Della Torre, S.; Demirköz, M. B.; Derome, L.; Di Falco, S.; Di Masso, L.; Dimiccoli, F.; Díaz, C.; von Doetinchem, P.; Du, W. J.; Duranti, M.; D'Urso, D.; Eline, A.; Eppling, F. J.; Eronen, T.; Fan, Y. Y.; Farnesini, L.; Feng, J.; Fiandrini, E.; Fiasson, A.; Finch, E.; Fisher, P.; Galaktionov, Y.; Gallucci, G.; García, B.; García-López, R.; Gast, H.; Gebauer, I.; Gervasi, M.; Ghelfi, A.; Gillard, W.; Giovacchini, F.; Goglov, P.; Gong, J.; Goy, C.; Grabski, V.; Grandi, D.; Graziani, M.; Guandalini, C.; Guerri, I.; Guo, K. H.; Habiby, M.; Haino, S.; Han, K. C.; He, Z. H.; Heil, M.; Hoffman, J.; Hsieh, T. H.; Huang, Z. C.; Huh, C.; Incagli, M.; Ionica, M.; Jang, W. Y.; Jinchi, H.; Kanishev, K.; Kim, G. N.; Kim, K. S.; Kirn, Th.; Kossakowski, R.; Kounina, O.; Kounine, A.; Koutsenko, V.; Krafczyk, M. S.; Kunz, S.; La Vacca, G.; Laudi, E.; Laurenti, G.; Lazzizzera, I.; Lebedev, A.; Lee, H. T.; Lee, S. C.; Leluc, C.; Li, H. L.; Li, J. Q.; Li, Q.; Li, Q.; Li, T. X.; Li, W.; Li, Y.; Li, Z. H.; Li, Z. Y.; Lim, S.; Lin, C. H.; Lipari, P.; Lippert, T.; Liu, D.; Liu, H.; Lomtadze, T.; Lu, M. J.; Lu, Y. S.; Luebelsmeyer, K.; Luo, F.; Luo, J. Z.; Lv, S. S.; Majka, R.; Malinin, A.; Mañá, C.; Marín, J.; Martin, T.; Martínez, G.; Masi, N.; Maurin, D.; Menchaca-Rocha, A.; Meng, Q.; Mo, D. C.; Morescalchi, L.; Mott, P.; Müller, M.; Ni, J. Q.; Nikonov, N.; Nozzoli, F.; Nunes, P.; Obermeier, A.; Oliva, A.; Orcinha, M.; Palmonari, F.; Palomares, C.; Paniccia, M.; Papi, A.; Pedreschi, E.; Pensotti, S.; Pereira, R.; Pilo, F.; Piluso, A.; Pizzolotto, C.; Plyaskin, V.; Pohl, M.; Poireau, V.; Postaci, E.; Putze, A.; Quadrani, L.; Qi, X. M.; Rancoita, P. G.; Rapin, D.; Ricol, J. S.; Rodríguez, I.; Rosier-Lees, S.; Rozhkov, A.; Rozza, D.; Sagdeev, R.; Sandweiss, J.; Saouter, P.; Sbarra, C.; Schael, S.; Schmidt, S. M.; Schuckardt, D.; von Dratzig, A. Schulz; Schwering, G.; Scolieri, G.; Seo, E. S.; Shan, B. S.; Shan, Y. H.; Shi, J. Y.; Shi, X. Y.; Shi, Y. M.; Siedenburg, T.; Son, D.; Spada, F.; Spinella, F.; Sun, W.; Sun, W. H.; Tacconi, M.; Tang, C. P.; Tang, X. W.; Tang, Z. C.; Tao, L.; Tescaro, D.; Ting, Samuel C. C.; Ting, S. M.; Tomassetti, N.; Torsti, J.; Türkoǧlu, C.; Urban, T.; Vagelli, V.; Valente, E.; Vannini, C.; Valtonen, E.; Vaurynovich, S.; Vecchi, M.; Velasco, M.; Vialle, J. P.; Wang, L. Q.; Wang, Q. L.; Wang, R. S.; Wang, X.; Wang, Z. X.; Weng, Z. L.; Whitman, K.; Wienkenhöver, J.; Wu, H.; Xia, X.; Xie, M.; Xie, S.; Xiong, R. Q.; Xin, G. M.; Xu, N. S.; Xu, W.; Yan, Q.; Yang, J.; Yang, M.; Ye, Q. H.; Yi, H.; Yu, Y. J.; Yu, Z. Q.; Zeissler, S.; Zhang, J. H.; Zhang, M. T.; Zhang, X. B.; Zhang, Z.; Zheng, Z. M.; Zhuang, H. L.; Zhukov, V.; Zichichi, A.; Zimmermann, N.; Zuccon, P.; Zurbach, C.; AMS Collaboration

    2014-09-01

    Precision measurements by the Alpha Magnetic Spectrometer on the International Space Station of the primary cosmic-ray electron flux in the range 0.5 to 700 GeV and the positron flux in the range 0.5 to 500 GeV are presented. The electron flux and the positron flux each require a description beyond a single power-law spectrum. Both the electron flux and the positron flux change their behavior at ˜30 GeV but the fluxes are significantly different in their magnitude and energy dependence. Between 20 and 200 GeV the positron spectral index is significantly harder than the electron spectral index. The determination of the differing behavior of the spectral indices versus energy is a new observation and provides important information on the origins of cosmic-ray electrons and positrons.

  13. Serologic features of primary Sjögren’s syndrome: clinical and prognostic correlation

    Science.gov (United States)

    García-Carrasco, Mario; Mendoza-Pinto, Claudia; Jiménez-Hernández, César; Jiménez-Hernández, Mario; Nava-Zavala, Arnulfo; Riebeling, Carlos

    2013-01-01

    Sjögren’s syndrome (SS) is a chronic inflammatory systemic autoimmune disease. The disease spectrum extends from sicca syndrome to systemic involvement and extraglandular manifestations, and SS may be associated with malignancies, especially non-Hodgkin’s lymphoma. Patients with SS present a broad spectrum of serologic features. Certain serological findings are highly correlated with specific clinical features, and can be used as prognostic markers. PMID:23525186

  14. Calculation and analysis of correlation curves between Lanzhou Seismic Array sites and assessment of primary array

    Institute of Scientific and Technical Information of China (English)

    郝春月; 郑重; 周公威

    2003-01-01

    By using the waveform data recorded during the site survey of Lanzhou Seismic Array, the author calculated andanalyzed the correlation of the signal and noise between the site pairs and found that the ideal radii of the twoconcentric rings for Lanzhou Seismic Array were 380 m and 1500 m, respectively. According to the radius limitand other requirements, nine sites were chosen to make a seismic array, and then the detection and location abilityof the array were estimated.

  15. MR Imaging Findings of a Primary Cardiac Osteosarcoma and Its Bone Metastasis with Histopathologic Correlation

    Energy Technology Data Exchange (ETDEWEB)

    Ahn, Se Jin; Choi, Jung Ah; Kang, Heung Sik [Seoul National University College of Medicine, Seoul (Korea, Republic of); Chun, Eun Ju; Choi, Sang Il; Chung, Jin Haeng [Seoul National University Bundang Hospital, Seongnam (Korea, Republic of); Choi, Ho Cheol [Gyeongsang National University Hospital, Jinju (Korea, Republic of)

    2011-02-15

    An osteosarcoma of cardiac origin is extremely rare, and a comprehensive description of MR imaging (MRI) findings of cardiac osteosarcoma and its metastasis in the femur have not been reported in the literature. We present a case of cardiac osteosarcoma in a 47-year-old woman and its metastasis to the femur, focusing on the description of MRI findings of the cardiac and metastatic bony osteosarcoma with a histopathologic correlation

  16. ELECTRONIC TEXTBOOK ON LANGUAGE AND SPEECH DEVELOPMENT IN THE SYSTEM OF E-LINGUOMETHODOLOGY MEANS FOR PRIMARY SCHOOL

    Directory of Open Access Journals (Sweden)

    Inna A. Khyzhnyak

    2016-02-01

    Full Text Available The article reveals the problems of primary school teachers professional activity under the conditions of education informatization, gives the general characteristic of e-linguomethodology’s researches directions as an innovative area of methodology science, argues the necessity of general classification of e-linguomethodology’s genres for primary school, presents an analysis of existing research on the topic, summarizes their results on the electronic books as a genre of educational software. The author substantiates her own classification of e-linguomethodology’s means for primary school, accents attention on importance of their system use in an educational process, pays special attention to psychological and pedagogical, methodical and technical requirements to electronic textbooks on language and speech development.

  17. Photoemission in strongly correlated crystalline f-electron systems: A need for a new approach

    Energy Technology Data Exchange (ETDEWEB)

    Arko, A.J.; Joyce, J.J.; Sarrao, J. [and others

    1998-12-01

    The unusual properties of heavy fermion (or heavy electron) materials have sparked an avalanche of research over the last two decades in order to understand the basic phenomena responsible for these properties. Photoelectron spectroscopy (often referred to as PES in the following sections), the most direct measurement of the electronic structure of a material, should in principle be able to shed considerable light on this matter. In general the distinction between a localized and a band-like state is trivially observed in band dispersion. Much of the past work was performed on poly-crystalline samples, scraped in-situ to expose a clean surface for PES. There have since been considerable advances both in the quality of specimens as well as experimental resolution, which raise questions regarding these conclusions. Much of the past work on poly-crystalline samples has been reported in several review articles, most notably Allen et al., and it is not necessary here to review those efforts again, with the exception of subsequent work performed at high resolution. The primary focus of the present review will be on new measurements obtained on single crystals, cleaved or prepared in situ and measured at high resolution, which seem to suggest that agreement with the GS and NCA approximations is less than perfect, and that perhaps the starting models need to be modified, or that even an entirely new approach is called for. Of the promising new models the Periodic Anderson Model is most closely related to the SIM. Indeed, at high temperatures it reverts to the SIM. However, the charge polaron model of Liu (1997) as well as the two-electron band model of Sheng and Cooper (1995) cannot yet be ruled out. Inasmuch as the bulk of the single crystal work was performed by the Los Alamos group, this review will draw heavily on those results. Moreover, since the GS and NCA approximations represent the most comprehensive and widely accepted treatment of heavy fermion PES, it is only

  18. Effect of primary electron drift on the negative ion efficiency of a volume hybrid multicusp H[sup [minus

    Energy Technology Data Exchange (ETDEWEB)

    Courteille, C.; Bruneteau, J.; Valckx, F.P.G.; Sledziewski, Z.; Bacal, M. (Laboratoire de Physique des Milieux Ionises, Laboratoire du CNRS, Ecole Polytechnique, 91128 Palaiseau Cedex (France))

    1992-10-05

    A new, large, hybrid volume negative ion source is described. Observations of curvature and [ital grad] [ital B] primary electron drift in the multicusp magnetic field are reported. The direction of the electron drift changes from one filament to the neighboring one, because of the change in the direction of the magnetic field. For a given discharge current the extracted negative ion current and the plasma density at the center of the extraction region are affected by the direction of the primary electron drift of the active filaments. It was shown, however, that the negative ion current is controlled by the plasma density at the center of the extraction region. A trajectory calculation, effected in the guiding center approximation, allows to estimate the average drift velocity.

  19. NUTRITIONAL STATUS OF RURAL PRIMARY SCHOOL CHILDREN AND THEIR SOCIO-DEMOGRAPHIC CORRELATES: A CROSS-SECTIONAL STUDY FROM VARANASI

    Directory of Open Access Journals (Sweden)

    Amit Kaushik

    2013-01-01

    Full Text Available Research question: What is the nutritional status of primary school children in rural area of Varanasi and what factors are associated with malnutrition? Objective: To assess the nutritional status of primary school children in rural Varanasi and to find out various socio-demographic correlates of nutritional status. Study Design: Descriptive cross sectional study. Setting: Four primary schools from Chiraigaon Community Development Block of Varanasi were selected for study purpose. Participants: Eight hundred and sixteen students from four schools were involved in the study. Results: Out of total 816 study subjects 429 or 52.6% (201 boys and 228 girls were underweight and 75 or 9.2% (39 boys and 36 girls were stunted. Educational status of the parents was found to be significantly associated with the nutritional status of school children Conclusion: As the literacy status of the parents has been revealed to be strongly associated with nutritional status of children, there is an increasing need to focus the efforts towards the parents to improve the nutritional status of primary school children.

  20. Simple estimation of electron correlation energy for multi-atomic strong ionic compounds KX and (KX)2 (X = OH, NC)

    Institute of Scientific and Technical Information of China (English)

    禚淑苹; 韦吉崇; 陈德展; 居冠之

    2002-01-01

    On the basis of the calculations and analyses of the intrapair and interpair correlation energy of KX (X = OH, NC) molecules and the results of the transferability of both the innermost intrapair correlation energy and the inner core effect of K and X in KX molecules, we defined and calculated the Kδ+ and Xδ-correlation contributions to the total correlation energy of KX molecules. With the comparison of the pair correlation energy of K+, X-and KX systems, we present a simple estimation method to estimate the electron correlation energy of strong ionic compound by summarizing the correlation energy of its constituent ion and ionic group. By using this simple method, the reasonable estimation results of the correlation energy of (KOH)2 and (KNC)2 have been obtained at mp2/6-311++G(d) level with Gaussian98 program, and the deviations are very small. Applying the scheme of "Separate Large System into Smaller Ones" to the calculation of electron correlation energy of large ionic compounds, it can not only save lot of computation work but also reach the chemical accuracy.

  1. Quantum Monte Carlo methods and strongly correlated electrons on honeycomb structures

    Energy Technology Data Exchange (ETDEWEB)

    Lang, Thomas C.

    2010-12-16

    In this thesis we apply recently developed, as well as sophisticated quantum Monte Carlo methods to numerically investigate models of strongly correlated electron systems on honeycomb structures. The latter are of particular interest owing to their unique properties when simulating electrons on them, like the relativistic dispersion, strong quantum fluctuations and their resistance against instabilities. This work covers several projects including the advancement of the weak-coupling continuous time quantum Monte Carlo and its application to zero temperature and phonons, quantum phase transitions of valence bond solids in spin-1/2 Heisenberg systems using projector quantum Monte Carlo in the valence bond basis, and the magnetic field induced transition to a canted antiferromagnet of the Hubbard model on the honeycomb lattice. The emphasis lies on two projects investigating the phase diagram of the SU(2) and the SU(N)-symmetric Hubbard model on the hexagonal lattice. At sufficiently low temperatures, condensed-matter systems tend to develop order. An exception are quantum spin-liquids, where fluctuations prevent a transition to an ordered state down to the lowest temperatures. Previously elusive in experimentally relevant microscopic two-dimensional models, we show by means of large-scale quantum Monte Carlo simulations of the SU(2) Hubbard model on the honeycomb lattice, that a quantum spin-liquid emerges between the state described by massless Dirac fermions and an antiferromagnetically ordered Mott insulator. This unexpected quantum-disordered state is found to be a short-range resonating valence bond liquid, akin to the one proposed for high temperature superconductors. Inspired by the rich phase diagrams of SU(N) models we study the SU(N)-symmetric Hubbard Heisenberg quantum antiferromagnet on the honeycomb lattice to investigate the reliability of 1/N corrections to large-N results by means of numerically exact QMC simulations. We study the melting of phases

  2. Electron correlation effects on the first hyperpolarizability of push-pull π-conjugated systems.

    Science.gov (United States)

    de Wergifosse, Marc; Champagne, Benoît

    2011-02-21

    The first hyperpolarizability (β) of representative push-pull π-conjugated compounds has been calculated at several levels of approximation to assess the effects of electron correlation. First, the 6-31+G(d) basis set has been shown to give the best balance between accuracy and computational resources for a polyene linker whereas for polyyne linker, the 6-31G(d) basis set is already an optimal choice. As a result of cancellations between higher order contributions, the MP2 method turns out to be the method of choice to predict β of push-pull π-conjugated systems since it closely reproduces the values obtained with the reference CCSD(T) scheme. Moreover, the SDQ-MP4 and CCSD approaches provide rarely improved estimates over MP2 while the MP4 method does not represent an improvement over MP4-SDQ or the SCS-MP2 method, over MP2. Among density functional theory exchange-correlation functionals, LC-BLYP is reliable when characterizing the changes of first hyperpolarizability upon enlarging the π-conjugated linker or upon changing the polyyne linker into a polyene segment. Nevertheless, its reliability is very similar to what can be achieved with the Hartree-Fock method and the MP2 scheme is by far more accurate. On the other hand, the BLYP, B3LYP, and BHandHLYP functionals perform quantitatively better in a number of cases but the trends are poorly described. This is also the case of the B2-PLYP and mPW2-PLYP functionals, which are often the most accurate, though they underestimate the increase of β when going from polyyne to polyene linkers and overestimate the enhancement of β with chain length.

  3. Time evolution of secondary electron emission and trapped charge accumulation in polyimide film under various primary electron irradiation currents

    Science.gov (United States)

    Song, Bai-Peng; Zhou, Run-Dong; Su, Guo-Qiang; Mu, Hai-Bao; Zhang, Guan-Jun; Bu, Ren-An

    2016-12-01

    Time-resolved evolution of secondary electron emission and trapped charge accumulation in polyimide film is investigated during two interval electrons bombardment, derived from the measurement of displacement current and secondary current via a hemispherical detector with the shielded grid. Under various irradiation current, secondary electron yield (SEY σ) at a certain injected energy decreases exponentially from initial amplitude σ0 to self-consistent steady value σ∞ close to 0.93. The time constant τ of charging process is characterized as a function of incident current Ip, and the results indicate that the formula Ip × τ is fitted by a hyperbolical law. The influence of Ip on the amount of trapped charge is studied and no significant change in its saturation value is observed. The evolution of SEY σ and trapped charge is dependent on incident dose Qp but not the incident rate Ip. Furthermore, the trap density and capture cross section are discussed.

  4. Improving management of gout in primary care using a customised electronic records template.

    Science.gov (United States)

    Moffat, Keith; McNab, Duncan

    2015-01-01

    It is known that the management of chronic gout in relation to serum uric acid (SUA) monitoring, allopurinol dosing, and lifestyle advice is often sub-optimal in primary care.[1] A quality improvement project in the form of a criterion based audit was carried out in an urban general practice to improve the care of patients being treated for gout. Baseline searching of EMIS confirmed that management of patients with gout who were taking allopurinol was not in line with current guidance. 51(40%) had a SUA checked in the past 12 months, 88(25%) had a SUA below target level, and gout lifestyle advice was not being recorded. An audit was performed to measure and improve the following criteria: Monitoring of SUA levels in the past 12 monthsTitration of urate lowering therapy to bring the SUA below target levelLifestyle advice in the past 12 months An audit standard of 60% achievement at 2 months and 80% achievement at 4 months was set. The intervention consisted of a custom electronic template within EMIS which allowed guidance of gout management to be displayed and for data to be entered. All members of the team including GPs and administrative staff were educated regarding the intervention. This resulted in a sustained improvement over a 6 month period in all 3 components of the audit with 112(84%) having a SUA level checked, 79(51%) having a SUA below target level and 76(57%) receiving lifestyle advice. Although the improvement did not reach the audit standard in 2 of the criteria it would be expected that outcomes would continue given the systems changes which have been made.

  5. Electronic correlations in the superconductors AFe{sub 2}As{sub 2} with A = K, Rb, and Cs

    Energy Technology Data Exchange (ETDEWEB)

    Grube, Kai; Eilers, Felix; Zocco, Diego A.; Schweiss, Peter; Heid, Rolf; Wolf, Thomas [Karlsruhe Institute of Technology, Institut fuer Festkoerperphysik, Karlsruhe (Germany); Loehneysen, Hilbert von [Karlsruhe Institute of Technology, Institut fuer Festkoerperphysik, Karlsruhe (Germany); Karlsruhe Institute of Technology, Physikalisches Institut, Karlsruhe (Germany)

    2015-07-01

    Superconductivity in iron pnictides and chalcogenides occurs in the proximity to antiferromagnetic order, giving rise to the assumption that the superconductivity is unconventional and originates from electron-electron interactions. So far, experimental and theoretical studies underpin this assumption but fail to unravel the pairing mechanism. A central question is the role of electronic correlations in these materials. We have investigated the thermal expansion and magnetostriction of the stoichiometric compounds AFe{sub 2}As{sub 2} with A = K, Rb, and Cs. Our measurements show a huge increase of the effective mass quasiparticles m{sub eff} with increasing A ion radius, while the superconducting transition temperature T{sub c} decreases. The relation between superconductivity and electronic correlations will be discussed by using the uniaxial pressure dependences of T{sub c} and m{sub eff} and the temperature dependence of the upper critical field.

  6. Correlative scanning-transmission electron microscopy reveals that a chimeric flavivirus is released as individual particles in secretory vesicles.

    Science.gov (United States)

    Burlaud-Gaillard, Julien; Sellin, Caroline; Georgeault, Sonia; Uzbekov, Rustem; Lebos, Claude; Guillaume, Jean-Marc; Roingeard, Philippe

    2014-01-01

    The intracellular morphogenesis of flaviviruses has been well described, but flavivirus release from the host cell remains poorly documented. We took advantage of the optimized production of an attenuated chimeric yellow fever/dengue virus for vaccine purposes to study this phenomenon by microscopic approaches. Scanning electron microscopy (SEM) showed the release of numerous viral particles at the cell surface through a short-lived process. For transmission electron microscopy (TEM) studies of the intracellular ultrastructure of the small number of cells releasing viral particles at a given time, we developed a new correlative microscopy method: CSEMTEM (for correlative scanning electron microscopy - transmission electron microscopy). CSEMTEM analysis suggested that chimeric flavivirus particles were released as individual particles, in small exocytosis vesicles, via a regulated secretory pathway. Our morphological findings provide new insight into interactions between flaviviruses and cells and demonstrate that CSEMTEM is a useful new method, complementary to SEM observations of biological events by intracellular TEM investigations.

  7. Spatial Dependent Diffusion of Cosmic Rays and the Excess of Primary Electrons Derived from High Precision Measurements by AMS-02

    CERN Document Server

    Jin, C; Hu, H B

    2016-01-01

    The precise spectra of Cosmic Ray (CR) electrons and positrons have been published by the measurement of AMS-02. It is reasonable to regard the difference between the electrons and positrons spectra ( $\\triangle \\Phi= \\Phi_{e^-}-\\Phi_{e^+}$ ) as being dominated by primary electrons. Noticing that the resulting electron spectrum shows no sign of spectral softening above 20 GeV, which is in contrast with the prediction of standard model. In this work, we generalize the analytic one dimensional two-halo model of diffusion to a three dimensional realistic calculation by implementing a spatial variant diffusion coefficients in DRAGON package. As a result, we can reproduce the spectral hardening of protons observed by several experiments, and predict an excess of high energy primary electrons which agrees with the measurement reasonably well. Unlike the break spectrum obtained for protons, the model calculation predicts a smooth electron excess and thus slightly over predicts the flux from tens of GeV to 100GeV. To...

  8. Observation of electron weak localization and correlation effects in disordered graphene

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    We have studied the electron transport properties of a disordered graphene sample, where the disorder was intentionally strengthened by Ga+ ion irradiation. The magneto-conductance of the sample exhibits a typical two-dimensional electron weak localization behavior, with electron-electron interaction as the dominant dephasing mechanism. The absence of electron anti-weak localization in the sample implies strong intersublattice and/or intervalley scattering caused by the disorders. The temperature and bias-voltage dependencies of conductance clearly reveal the suppression of conductance at low energies, indicating opening of a Coulomb gap due to electron-electron interaction in the disordered graphene sample.

  9. Correlates of Children's Eating Attitude Test scores among primary school children.

    Science.gov (United States)

    Shariff, Zalilah Mohd; Yasin, Zaidah Mohamed

    2005-04-01

    A total of 107 Malay primary school girls (8-9 yr. old) completed a set of measurements on eating behavior (ChEAT, food neophobia scales, and dieting experience), the Rosenberg Self-Esteem Scale, body shape satisfaction, dietary intake, weight, and height. About 38% of the girls scored 20 and more on the ChEAT, and 46% of them reported dieting by reducing sugar and sweets (73%), skipping meals (67%), reducing fat foods (60%) and snacks (53%) as the most frequent methods practiced. In general, those girls with higher ChEAT scores tended to have lower self-esteem (r=.39), indicating they were more unwilling to try new foods (food neophobic) (r=.29), chose a smaller figure for desired body size (r=-.25), and were more dissatisfied with their body size (r=.31).

  10. Mutational analysis of circulating tumor cells from colorectal cancer patients and correlation with primary tumor tissue.

    Directory of Open Access Journals (Sweden)

    Anna Lyberopoulou

    Full Text Available Circulating tumor cells (CTCs provide a non-invasive accessible source of tumor material from patients with cancer. The cellular heterogeneity within CTC populations is of great clinical importance regarding the increasing number of adjuvant treatment options for patients with metastatic carcinomas, in order to eliminate residual disease. Moreover, the molecular profiling of these rare cells might lead to insight on disease progression and therapeutic strategies than simple CTCs counting. In the present study we investigated the feasibility to detect KRAS, BRAF, CD133 and Plastin3 (PLS3 mutations in an enriched CTCs cell suspension from patients with colorectal cancer, with the hypothesis that these genes` mutations are of great importance regarding the generation of CTCs subpopulations. Subsequently, we compared CTCs mutational status with that of the corresponding primary tumor, in order to access the possibility of tumor cells characterization without biopsy. CTCs were detected and isolated from blood drawn from 52 colorectal cancer (CRC patients using a quantum-dot-labelled magnetic immunoassay method. Mutations were detected by PCR-RFLP or allele-specific PCR and confirmed by direct sequencing. In 52 patients, discordance between primary tumor and CTCs was 5.77% for KRAS, 3.85% for BRAF, 11.54% for CD133 rs3130, 7.69% for CD133 rs2286455 and 11.54% for PLS3 rs6643869 mutations. Our results support that DNA mutational analysis of CTCs may enable non-invasive, specific biomarker diagnostics and expand the scope of personalized medicine for cancer patients.

  11. Accurate all-electron correlation energies for the closed-shell atoms from Ar to Rn and their relationship to the corresponding MP2 correlation energies

    Science.gov (United States)

    McCarthy, Shane P.; Thakkar, Ajit J.

    2011-01-01

    All-electron correlation energies E_c are not very well-known for atoms with more than 18 electrons. Hence, coupled-cluster calculations in carefully designed basis sets are combined with fully converged second-order Møller-Plesset perturbation theory (MP2) computations to obtain fairly accurate, nonrelativistic E_c values for the 12 closed-shell atoms from Ar to Rn. These energies will be useful for the evaluation and parameterization of density functionals. The results show that MP2 overestimates \\vert {E_c}\\vert for heavy atoms. Spin-component scaling of the MP2 correlation energy is used to provide a simple explanation for this overestimation.

  12. Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides

    OpenAIRE

    D., I. Bilc; R., Orlando; R., Shaltaf; G., M. Rignanese; J., Íñiguez; Ph., Ghosez

    2008-01-01

    Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties of prototypical ferroelectric oxides. It is found that none of the available functionals is able to provide, at the same time, accurate electronic and structural properties of the cubic and tetragonal phases of BaTiO$_3$ and PbTiO$_3$. Some, although not al...

  13. Analytic Evaluation of some 2-, 3- and 4- Electron Atomic Integrals Containing Exponentially Correlated Functions of $r_{ij}$

    CERN Document Server

    Padhy, Bholanath

    2016-01-01

    A simple method is outlined for analytic evaluation of the basic 2-electron atomic integral with integrand containing products of atomic s-type Slater orbitals and exponentially correlated function of the form $r_{ij} exp(-\\lambda_{ij}r_{ij})$, by employing the Fourier representation of $exp(-\\lambda_{ij}r_{ij})/r_{ij}$ without the use of either the spherical harmonic addition theorem or the Feynman technique. This method is applied to obtain closed-form expressions, in a simple manner, for certain other 2-,3- and 4-electron atomic integrals with integrands which are products of exponentially correlated functions and atomic s-type Slater orbitals.

  14. Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas.

    Science.gov (United States)

    Malone, Fionn D; Blunt, N S; Brown, Ethan W; Lee, D K K; Spencer, J S; Foulkes, W M C; Shepherd, James J

    2016-09-09

    The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N-body density matrices for uniform electron gas systems of up to 10^{124} matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the k-space configuration path-integral formalism disagree by up to ∼10% at certain reduced temperatures T/T_{F}≤0.5 and densities r_{s}≤1. Our calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation. We demonstrate that the DMQMC method can calculate free energies directly and present exact free energies for T/T_{F}≥1 and r_{s}≤2.

  15. Correlation between structural, electronic and magnetic properties on nm-small Co Islands

    Energy Technology Data Exchange (ETDEWEB)

    Oka, Hirofumi; Rodary, Guillemin; Wedekind, Sebastian; Sander, Dirk; Kirschner, Juergen [Max-Planck-Institut fuer Mikrostrukturphysik, Halle (Germany)

    2009-07-01

    We used spin-polarized low-temperature scanning tunneling microscopy and spectroscopy in field to study the correlation between local magnetic and electronic properties within single Co nano-islands. Differential conductance (dI/dV) hysteresis loops, which we produce by plotting the dI/dV signal while changing the external magnetic field, are analyzed. We measured spatially-resolved hysteresis loops as a function of position on single Co islands. Co islands grown on Cu(111) clearly show spin-polarized d{sub z}{sup 2} resonant states around the center of the island. Strain-induced structural relaxations in the islands affect the energy position of the states close to the edge of the island. Clear ferromagnetic dI/dV hysteresis loops were observed within the area where the Co island show the resonant states. Just around the edge, the resonant states are strongly diminished in intensity and rim states develop. We present dI/dV hysteresis loops measured close to the island edge and discuss the results, also in view of recent work.

  16. Correlation between auditory brainstem recordings and morphology as seen through the scanning electron microscope

    Energy Technology Data Exchange (ETDEWEB)

    Hultcrantz, M.

    1988-09-01

    Pregnant CBA/CBA mice were exposed to 0.5, 1 and 2 Grey (Gy), (1 Gy = 100 rad) in single doses with whole body gamma-irradiation on the 12th, 13th and 16th gestational days, respectively. The animals were tested at an age of one month for vestibular and cochlear function. Thereafter the inner ears were analyzed with scanning electron microscopy. A morphological analysis with cytocochleograms was performed. Morphological changes in the vestibular part showed gross malformations in the cristae ampullares. Hair cells of type I seemed to be more severely changed than hair cells type II. The macula utriculi also showed malformations of the otoconia. All these changes were more pronounced when the irradiation was given early during pregnancy and with the highest doses used, except the otoconia which were more injured when irradiated day 16 of gestation. No disturbances of the equilibrium reflexes were noted. In the cochlea a dose-dependent, time-related damage pattern was demonstrated with pathological changes of outer (OHC) and inner (IHC) hair cells. When tested electrophysiologically for auditory function with auditory brainstem recordings (ABR), elevated thresholds were revealed different in shape depending on when during pregnancy irradiation took place. A good correlation existed between the morphological changes as seen in the cytocochleograms and the functional changes documented with the ABR.

  17. Correlated Two-Electron Capture by Ion with Emission of Photon

    Science.gov (United States)

    Mikhailov, A. I.

    2005-05-01

    The correlated double electron capture into the K shell of bare ions with emission of a single photon is considered. The process is treated as a time-reversed atomic double photoionization. For ten years of experimental investigations there is no evidence of existence of the reaction. There is a theoretical prediction (Phys. Rev. A 55 (1997) 1952), that a probability of the process grows rapidly with the ion charge due to relativistic effects and that the cross section does not depend on target atoms. However the recent experiment (GSI Scien.Rep., ISSN 174 (2001) 98) failed to observe this process under the recommended conditions. The present work reveals an incorrectness of those theoretical predictions and provides an expression to determine optimal experimental conditions for observing the process. We suggest to use ion beams slower than those in the experiment (NIM B98 (1995)303), and do not recommend to use heavy ions. We show that the cross section can increase significantly for solid-state targets and decelerated ion beams. The novel technique of deceleration of multicharged ions planned at GSI can be applied to perform such experiments.

  18. Correlation between Ahlbäck radiographic classification and anterior cruciate ligament status in primary knee arthrosis

    Directory of Open Access Journals (Sweden)

    Glaucus Cajaty Martins

    Full Text Available ABSTRACT OBJECTIVE: To correlate the Ahlbäck radiographic classification with the anterior cruciate ligament (ACL status in knee arthritis patients. METHODS: The study evaluated 89 knees of patients who underwent total knee arthroplasty due to primary osteoarthritis: 16 male and 69 females, with mean age 69.79 years (53-87 years. Osteoarthritis was classified radiographically by the Ahlbäck radiographic classification into five grades. The ACL was classified in the surgery as present or absent. The correlation of ACL status and Ahlbäck classification was assessed, as well as those of ACL status and the parameters age, gender, and tibiofemoral angulation (varus-valgus. RESULTS: In cases of varus knees, there was a correlation between grades I to III and ACL presence in 41/47 (86.7% cases and between grades IV and V and ACL absence in 15/17 (88.2% cases (p < 0.0001. In valgus knees, no statistically significant correlation was observed between the ACL status and the Ahlbäck classification. In the present study, absence of the ACL was more common in men (9/17; 52% than in women (19/72; 26%. CONCLUSION: In cases of medial osteoarthritis, the Ahlbäck radiographic classification is a useful parameter to predict ACL status (presence or absence. In gonarthritis in genu valgum, ACL status was not predicted by Ahlbäck's classification.

  19. Genomic Alterations in Primary Gastric Adenocarcinomas Correlate with Clinicopathological Characteristics and Survival

    Directory of Open Access Journals (Sweden)

    Marjan M. Weiss

    2004-01-01

    Full Text Available Background & aims: Pathogenesis of gastric cancer is driven by an accumulation of genetic changes that to a large extent occur at the chromosomal level. In order to investigate the patterns of chromosomal aberrations in gastric carcinomas, we performed genome‐wide microarray based comparative genomic hybridisation (microarray CGH. With this recently developed technique chromosomal aberrations can be studied with high resolution and sensitivity. Methods: Array CGH was applied to a series of 35 gastric adenocarcinomas using a genome‐wide scanning array with 2275 BAC and P1 clones spotted in triplicate. Each clone contains at least one STS for linkage to the sequence of the human genome. These arrays provide an average resolution of 1.4 Mb across the genome. DNA copy number changes were correlated with clinicopathological tumour characteristics as well as survival. Results: All thirty‐five cancers showed chromosomal aberrations and 16 of the 35 tumours showed one or more amplifications. The most frequent aberrations are gains of 8q24.2, 8q24.1, 20q13.12, 20q13.2, 7p11.2, 1q32.3, 8p23.1–p23.3, losses of 5q14.1, 18q22.1, 19p13.12–p13.3, 9p21.3–p24.3, 17p13.1–p13.3, 13q31.1, 16q22.1, 21q21.3, and amplifications of 7q21–q22, and 12q14.1–q21.1. These aberrations were correlated to clinicopathological characteristics and survival. Gain of 1q32.3 was significantly correlated with lymph node status (p=0.007. Tumours with loss of 18q22.1, as well as tumours with amplifications were associated with poor survival (p=0.02, both. Conclusions: Microarray CGH has revealed several chromosomal regions that have not been described before in gastric cancer at this frequency and resolution, such as amplification of at 7q21–q22 and 12q14.1–q21.1, as well gains at 1q32.3, 7p11.2, and losses at 13q13.1. Interestingly, gain of 1q32.3 and loss of 18q22.1 are associated with a bad prognosis indicating that these regions could harbour gene(s that may

  20. Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems

    Science.gov (United States)

    Brorsen, Kurt R.; Sirjoosingh, Andrew; Pak, Michael V.; Hammes-Schiffer, Sharon

    2015-06-01

    The nuclear electronic orbital (NEO) reduced explicitly correlated Hartree-Fock (RXCHF) approach couples select electronic orbitals to the nuclear orbital via Gaussian-type geminal functions. This approach is extended to enable the use of a restricted basis set for the explicitly correlated electronic orbitals and an open-shell treatment for the other electronic orbitals. The working equations are derived and the implementation is discussed for both extensions. The RXCHF method with a restricted basis set is applied to HCN and FHF- and is shown to agree quantitatively with results from RXCHF calculations with a full basis set. The number of many-particle integrals that must be calculated for these two molecules is reduced by over an order of magnitude with essentially no loss in accuracy, and the reduction factor will increase substantially for larger systems. Typically, the computational cost of RXCHF calculations with restricted basis sets will scale in terms of the number of basis functions centered on the quantum nucleus and the covalently bonded neighbor(s). In addition, the RXCHF method with an odd number of electrons that are not explicitly correlated to the nuclear orbital is implemented using a restricted open-shell formalism for these electrons. This method is applied to HCN+, and the nuclear densities are in qualitative agreement with grid-based calculations. Future work will focus on the significance of nonadiabatic effects in molecular systems and the further enhancement of the NEO-RXCHF approach to accurately describe such effects.

  1. aCORN: An experiment to measure the electron-antineutrino correlation coefficient in free neutron decay.

    Science.gov (United States)

    Collett, B; Bateman, F; Bauder, W K; Byrne, J; Byron, W A; Chen, W; Darius, G; DeAngelis, C; Dewey, M S; Gentile, T R; Hassan, M T; Jones, G L; Komives, A; Laptev, A; Mendenhall, M P; Nico, J S; Noid, G; Park, H; Stephenson, E J; Stern, I; Stockton, K J S; Trull, C; Wietfeldt, F E; Yerozolimsky, B G

    2017-08-01

    We describe an apparatus used to measure the electron-antineutrino angular correlation coefficient in free neutron decay. The apparatus employs a novel measurement technique in which the angular correlation is converted into a proton time-of-flight asymmetry that is counted directly, avoiding the need for proton spectroscopy. Details of the method, apparatus, detectors, data acquisition, and data reduction scheme are presented, along with a discussion of the important systematic effects.

  2. aCORN: An experiment to measure the electron-antineutrino correlation coefficient in free neutron decay

    Science.gov (United States)

    Collett, B.; Bateman, F.; Bauder, W. K.; Byrne, J.; Byron, W. A.; Chen, W.; Darius, G.; DeAngelis, C.; Dewey, M. S.; Gentile, T. R.; Hassan, M. T.; Jones, G. L.; Komives, A.; Laptev, A.; Mendenhall, M. P.; Nico, J. S.; Noid, G.; Park, H.; Stephenson, E. J.; Stern, I.; Stockton, K. J. S.; Trull, C.; Wietfeldt, F. E.; Yerozolimsky, B. G.

    2017-08-01

    We describe an apparatus used to measure the electron-antineutrino angular correlation coefficient in free neutron decay. The apparatus employs a novel measurement technique in which the angular correlation is converted into a proton time-of-flight asymmetry that is counted directly, avoiding the need for proton spectroscopy. Details of the method, apparatus, detectors, data acquisition, and data reduction scheme are presented, along with a discussion of the important systematic effects.

  3. Primary Leiomyosarcoma of the Oral Tongue: Magnetic Resonance and Ultrasonography Findings with Histopathologic Correlation

    Energy Technology Data Exchange (ETDEWEB)

    Castaldi, A.; Arcuri, T.; Carta, M.; Quilici, P.; Derchi, L.E. [Galliera Hospital, Genoa (Italy). Depts. of Neuroradiology, Maxillofacial Surgery, and Pathology

    2006-06-15

    Leiomyosarcoma is a malignant smooth muscle tumor that frequently occurs in the gastrointestinal tract and female genital tract. It is aggressive and tends to recur and metastasize. Clinical behavior is unpredictable, mostly influenced by a proper surgical approach. Oral leiomyosarcoma, in particular of the tongue, is extremely rare and poorly documented in the radiology literature. Diagnostic assessment of oral leiomyosarcoma is often challenging, mostly founded on its peculiar immunohistological features. However, imaging evaluation is essential in staging and for preoperative planning. We illustrate the case of a 52-year-old woman with 2-months history of a painless growing mass on the left hemitongue, with magnetic resonance and ultrasonographic features correlated to histopathologic examination.

  4. Correlating intravital multi-photon microscopy to 3D electron microscopy of invading tumor cells using anatomical reference points.

    Directory of Open Access Journals (Sweden)

    Matthia A Karreman

    Full Text Available Correlative microscopy combines the advantages of both light and electron microscopy to enable imaging of rare and transient events at high resolution. Performing correlative microscopy in complex and bulky samples such as an entire living organism is a time-consuming and error-prone task. Here, we investigate correlative methods that rely on the use of artificial and endogenous structural features of the sample as reference points for correlating intravital fluorescence microscopy and electron microscopy. To investigate tumor cell behavior in vivo with ultrastructural accuracy, a reliable approach is needed to retrieve single tumor cells imaged deep within the tissue. For this purpose, fluorescently labeled tumor cells were subcutaneously injected into a mouse ear and imaged using two-photon-excitation microscopy. Using near-infrared branding, the position of the imaged area within the sample was labeled at the skin level, allowing for its precise recollection. Following sample preparation for electron microscopy, concerted usage of the artificial branding and anatomical landmarks enables targeting and approaching the cells of interest while serial sectioning through the specimen. We describe here three procedures showing how three-dimensional (3D mapping of structural features in the tissue can be exploited to accurately correlate between the two imaging modalities, without having to rely on the use of artificially introduced markers of the region of interest. The methods employed here facilitate the link between intravital and nanoscale imaging of invasive tumor cells, enabling correlating function to structure in the study of tumor invasion and metastasis.

  5. Neural Correlates of Body and Face Perception Following Bilateral Destruction of the Primary Visual Cortices

    Directory of Open Access Journals (Sweden)

    Jan eVan den Stock

    2014-02-01

    Full Text Available Non-conscious visual processing of different object categories was investigated in a rare patient with bilateral destruction of the visual cortex (V1 and clinical blindness over the entire visual field. Images of biological and non-biological object categories were presented consisting of human bodies, faces, butterflies, cars, and scrambles. Behaviorally, only the body shape induced higher perceptual sensitivity, as revealed by signal detection analysis. Passive exposure to bodies and faces activated amygdala and superior temporal sulcus. In addition, bodies also activated the extrastriate body area, insula, orbitofrontal cortex (OFC and cerebellum. The results show that following bilateral damage to the primary visual cortex and ensuing complete cortical blindness, the human visual system is able to process categorical properties of human body shapes. This residual vision may be based on V1-independent input to body-selective areas along the ventral stream, in concert with areas involved in the representation of bodily states, like insula, OFC and cerebellum.

  6. Unusual Primary Subepithelial Tumors of the Colon: Multimodality Imaging Findings with Endoscopic and Pathologic Correlation

    Energy Technology Data Exchange (ETDEWEB)

    Oh, Jong Young; Kwon, Hee Jin; Cho, Jin Han; Ha, Dong Ho; Nam, Kyung Jin; Kang, Eun Ju [Dept. of Diagnostic Radiology, Dong A University College of Medicine, Pusan (Korea, Republic of); Lee, Jong Hoon [Dept. of Internal Medicine, Dong A University College of Medicine, Pusan (Korea, Republic of); Kim, Suk [Dept. of Diagnostic Radiology, Pusan National University College of Medicine, Pusan (Korea, Republic of)

    2011-09-15

    The colonoscopy has been used to diagnose various colonic lesions. However, this method has its limitations in diagnosing and differentiating subepithelial tumors. For this reason, the role of cross-sectional radiologic imaging is important for the diagnosis of colonic subepithelial tumors. Moreover, although these tumors are associated with a wide range of radiologic features, they may have unique radiologic features that suggest a specific diagnosis. Hemangiomas typically show transmural colonic wall thickening with phleboliths in intramural or extracolic areas. Colonic lymphangiomas manifest as a multilocular cystic mass at CT and sonography. Colonic lipomas are well demonstrated by CT because the masses were present with characteristic fatty density. Schwannomas usually appear as well circumscribed, homogeneous masses with low attenuation at CT. The primary form of colonic lymphoma has a wide variety of radiologic types, including a polypoid mass, circumferential mural mass, and a cavitary mass. Small gastrointestinal stromal tumors are usually homogeneous, whereas larger tumors tend to have a heterogeneous appearance with central necrosis at contrast-enhanced CT scans. Neuroendocrine tumors of the colon are most frequently observed in the rectum and are typically small incidental lesions. Familiarity with these imaging features can help distinguish particular disease entities.

  7. White matter disease correlates with lexical retrieval deficits in primary progressive aphasia.

    Science.gov (United States)

    Powers, John P; McMillan, Corey T; Brun, Caroline C; Yushkevich, Paul A; Zhang, Hui; Gee, James C; Grossman, Murray

    2013-01-01

    To relate fractional anisotropy (FA) changes associated with the semantic and logopenic variants of primary progressive aphasia (PPA) to measures of lexical retrieval. We collected neuropsychological testing, volumetric magnetic resonance imaging, and diffusion-weighted imaging on semantic variant PPA (svPPA) (n = 11) and logopenic variant PPA (lvPPA) (n = 13) patients diagnosed using published criteria. We also acquired neuroimaging data on a group of demographically comparable healthy seniors (n = 34). FA was calculated and analyzed using a white matter (WM) tract-specific analysis approach. This approach utilizes anatomically guided data reduction to increase sensitivity and localizes results within canonically defined tracts. We used non-parametric, cluster-based statistical analysis to relate language performance to FA and determine regions of reduced FA in patients. We found widespread FA reductions in WM for both variants of PPA. FA was related to both confrontation naming and category naming fluency performance in left uncinate fasciculus and corpus callosum in svPPA and left superior and inferior longitudinal fasciculi in lvPPA. SvPPA and lvPPA are associated with distinct disruptions of a large-scale network implicated in lexical retrieval, and the WM disease in each phenotype may contribute to language impairments including lexical retrieval.

  8. Neural correlates of syntactic processing in the nonfluent variant of primary progressive aphasia.

    Science.gov (United States)

    Wilson, Stephen M; Dronkers, Nina F; Ogar, Jennifer M; Jang, Jung; Growdon, Matthew E; Agosta, Federica; Henry, Maya L; Miller, Bruce L; Gorno-Tempini, Maria Luisa

    2010-12-15

    The left posterior inferior frontal cortex (IFC) is important for syntactic processing, and has been shown in many functional imaging studies to be differentially recruited for the processing of syntactically complex sentences relative to simpler ones. In the nonfluent variant of primary progressive aphasia (PPA), degeneration of the posterior IFC is associated with expressive and receptive agrammatism; however, the functional status of this region in nonfluent PPA is not well understood. Our objective was to determine whether the atrophic posterior IFC is differentially recruited for the processing of syntactically complex sentences in nonfluent PPA. Using structural and functional magnetic resonance imaging, we quantified tissue volumes and functional responses to a syntactic comprehension task in eight patients with nonfluent PPA, compared to healthy age-matched controls. In controls, the posterior IFC showed more activity for syntactically complex sentences than simpler ones, as expected. In nonfluent PPA patients, the posterior IFC was atrophic and, unlike controls, showed an equivalent level of functional activity for syntactically complex and simpler sentences. This abnormal pattern of functional activity was specific to the posterior IFC: the mid-superior temporal sulcus, another region modulated by syntactic complexity in controls, showed normal modulation by complexity in patients. A more anterior inferior frontal region was recruited by patients, but did not support successful syntactic processing. We conclude that in nonfluent PPA, the posterior IFC is not only structurally damaged, but also functionally abnormal, suggesting a critical role for this region in the breakdown of syntactic processing in this syndrome.

  9. Pathologic Correlates of Primary Central Nervous System Lymphoma Defined in an Orthotopic Xenograft Model

    Science.gov (United States)

    Kadoch, Cigall; Dinca, Eduard B.; Voicu, Ramona; Chen, Lingjing; Nguyen, Diana; Parikh, Seema; Karrim, Juliana; Shuman, Marc A.; Lowell, Clifford A.; Treseler, Patrick A.; James, C. David; Rubenstein, James L.

    2014-01-01

    Purpose The prospect for advances in the treatment of patients with primary central nervous system lymphoma (PCNSL) is likely dependent on the systematic evaluation of its pathobiology. Animal models of PCNSL are needed to facilitate the analysis of its molecular pathogenesis and for the efficient evaluation of novel therapeutics. Experimental Design We characterized the molecular pathology of CNS lymphoma tumors generated by the intracerebral implantation of Raji B lymphoma cells in athymic mice. Lymphoma cells were modified for bioluminescence imaging to facilitate monitoring of tumor growth and response to therapy. In parallel, we identified molecular features of lymphoma xenograft histopathology that are evident in human PCNSL specimens. Results Intracerebral Raji tumors were determined to faithfully reflect the molecular pathogenesis of PCNSL, including the predominant immunophenotypic state of differentiation of lymphoma cells and their reactive microenvironment. We show the expression of interleukin-4 by Raji and other B lymphoma cell lines in vitro and by Raji tumors in vivo and provide evidence for a role of this cytokine in the M2 polarization of lymphoma macrophages both in the murine model and in diagnostic specimens of human PCNSL. Conclusion Intracerebral implantation of Raji cells results in a reproducible and invasive xenograft model, which recapitulates the histopathology and molecular features of PCNSL, and is suitable for preclinical testing of novel agents. We also show for the first time the feasibility and accuracy of tumor bioluminescence in the monitoring of a highly infiltrative brain tumor. PMID:19276270

  10. Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers

    Science.gov (United States)

    Stanke, Monika; Palikot, Ewa; Adamowicz, Ludwik

    2016-05-01

    Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons.

  11. Depletion of the density of states near the Fermi energy induced by disorder and electron correlation in alloys

    Science.gov (United States)

    Noh, H.-J.; Nahm, T.-U.; Kim, J.-Y.; Park, W.-G.; Oh, S.-J.; Hong, J.-P.; Kim, C.-O.

    2000-09-01

    We have performed high-resolution photoemission study of substitutionally disordered alloys Cu-Pt, Cu-Ni, and Pd-Pt. The ratios between alloy spectra and pure metal spectra are found to have dips at the Fermi level when the residual resistivity is high and when strong repulsive electron-electron interaction is expected. This is in accordance with Altshuler and Aronov's model which predicts a depletion of the density of states at the Fermi level when both disorder and electron correlation are present.

  12. Syntrophic growth with direct interspecies electron transfer as the primary mechanism for energy exchange

    DEFF Research Database (Denmark)

    Shrestha, Pravin Malla; Rotaru, Amelia-Elena; Aklujkar, Muktak

    2013-01-01

    Direct interspecies electron transfer (DIET) through biological electrical connections is an alternative to interspecies H2 transfer as a mechanism for electron exchange in syntrophic cultures. However, it has not previously been determined whether electrons received via DIET yield energy...... dehydrogenase, the pilus-associated c-type cytochrome OmcS and pili consistent with electron transfer via DIET. These results suggest that electrons transferred via DIET can serve as the sole energy source to support anaerobic respiration....... to support cell growth. In order to investigate this, co-cultures of Geobacter metallireducens, which can transfer electrons to wild-type G. sulfurreducens via DIET, were established with a citrate synthase-deficient G. sulfurreducens strain that can receive electrons for respiration through DIET only...

  13. Prevalence of sedentary behavior and its correlates among primary and secondary school students

    Directory of Open Access Journals (Sweden)

    Rodrigo Wiltgen Ferreira

    2016-03-01

    Full Text Available Abstract Objective: To determine the students’ exp